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COMGENEX-ZINC04607159

 MMsINC code: MMs01151787
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H25N3O2/c1-4-9-22-21(25)13-18(16-6-5-7-17(12-16)26-3)19-14-23-20-11-15(2)8-10-24(19)20/h5-8,10-12,14,18H,4,9,13H2,1-3H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.41038  SlogP: 3.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110305  Sterimol/B1: 2.93113  Sterimol/B2: 3.14676  Sterimol/B3: 5.43217
  Sterimol/B4: 9.3439  Sterimol/L: 18.2957 
 
 Surface and Volume Properties
  Accessible surface: 650.089  Positive charged surface: 456.987  Negative charged surface: 193.102  Volume: 358
  Hydrophobic surface: 562.68  Hydrophilic surface: 87.409
 
 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: no related molecules available.