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IBS-ZINC03859351

 MMsINC code: MMs01871058
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCC1N(CCC1)CC)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-3-26-14-6-7-19(26)15-25-16-22-20-8-4-5-9-21(20)23(28)27(24(22)29)18-12-10-17(2)11-13-18/h4-5,8-13,16,19,25H,3,6-7,14-15H2,1-2H3/b22-16-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.05909  SlogP: 3.59682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712016  Sterimol/B1: 2.63832  Sterimol/B2: 5.47793  Sterimol/B3: 6.72371
  Sterimol/B4: 8.00473  Sterimol/L: 16.6394 
 
 Surface and Volume Properties
  Accessible surface: 692.772  Positive charged surface: 452.161  Negative charged surface: 240.611  Volume: 394.125
  Hydrophobic surface: 618.069  Hydrophilic surface: 74.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01871059
IBS-ZINC03859351


MMs01871060
IBS-ZINC03859351


MMs01871061
IBS-ZINC03859351