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COMGENEX-ZINC06696977

 MMsINC code: MMs01188929
Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCCC1Cn1c2c(nc1C(NC(=O)C(C)C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H25N3O4/c1-11(2)18(23)20-12(3)17-21-15-9-13(19(24)25)6-7-16(15)22(17)10-14-5-4-8-26-14/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,20,23)(H,24,25)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.07907  SlogP: 3.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182339  Sterimol/B1: 2.20315  Sterimol/B2: 4.50144  Sterimol/B3: 7.11422
  Sterimol/B4: 8.24986  Sterimol/L: 16.4058 
 
 Surface and Volume Properties
  Accessible surface: 638.07  Positive charged surface: 439.242  Negative charged surface: 198.828  Volume: 349
  Hydrophobic surface: 437.056  Hydrophilic surface: 201.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01188930
COMGENEX-ZINC06696977