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COMGENEX-ZINC06713287

 MMsINC code: MMs01192334
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCc1ncccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-29-19-9-6-7-17(13-19)21(22-16-26-23-11-3-2-10-20(22)23)14-24(28)27-15-18-8-4-5-12-25-18/h2-13,16,21,26H,14-15H2,1H3,(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.11982  SlogP: 4.6763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115517  Sterimol/B1: 2.42022  Sterimol/B2: 3.20053  Sterimol/B3: 5.26784
  Sterimol/B4: 10.9177  Sterimol/L: 18.1976 
 
 Surface and Volume Properties
  Accessible surface: 691.251  Positive charged surface: 461.08  Negative charged surface: 227.476  Volume: 381.75
  Hydrophobic surface: 594.581  Hydrophilic surface: 96.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.