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IBS-ZINC02293502

 MMsINC code: MMs01825590
Type: Neutral
Formula: C24H31N3O
SMILES:   O=C(NC(C(C)C)c1nc2c(n1CCCCCC)cccc2)c1ccccc1
InChI:   InChI=1/C24H31N3O/c1-4-5-6-12-17-27-21-16-11-10-15-20(21)25-23(27)22(18(2)3)26-24(28)19-13-8-7-9-14-19/h7-11,13-16,18,22H,4-6,12,17H2,1-3H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -6.24983  SlogP: 6.1056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272575  Sterimol/B1: 2.19404  Sterimol/B2: 3.56725  Sterimol/B3: 6.53149
  Sterimol/B4: 12.14  Sterimol/L: 15.2753 
 
 Surface and Volume Properties
  Accessible surface: 709.249  Positive charged surface: 452.092  Negative charged surface: 257.156  Volume: 402
  Hydrophobic surface: 614.217  Hydrophilic surface: 95.032
 
 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.