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IFLAB-ZINC05256242

 MMsINC code: MMs02085916
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-4-29-21-11-8-19(9-12-21)23-22-6-5-13-26(22)14-15-27(23)24(28)25-20-10-7-17(2)18(3)16-20/h5-13,16,23H,4,14-15H2,1-3H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.82242  SlogP: 5.50264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130332  Sterimol/B1: 1.969  Sterimol/B2: 2.86986  Sterimol/B3: 5.39954
  Sterimol/B4: 12.4655  Sterimol/L: 16.096 
 
 Surface and Volume Properties
  Accessible surface: 692.786  Positive charged surface: 470.237  Negative charged surface: 222.549  Volume: 392.25
  Hydrophobic surface: 623.857  Hydrophilic surface: 68.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.