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COMGENEX-ZINC06710824

 MMsINC code: MMs01191100
Type: Neutral
Formula: C19H25N3O4
SMILES:   O(CC(=O)NC(C(C)C)c1nc2cc(ccc2n1CC1CC1)C(O)=O)C
InChI:   InChI=1/C19H25N3O4/c1-11(2)17(21-16(23)10-26-3)18-20-14-8-13(19(24)25)6-7-15(14)22(18)9-12-4-5-12/h6-8,11-12,17H,4-5,9-10H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.14804  SlogP: 2.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145824  Sterimol/B1: 2.50307  Sterimol/B2: 4.69632  Sterimol/B3: 5.98716
  Sterimol/B4: 7.83489  Sterimol/L: 17.4342 
 
 Surface and Volume Properties
  Accessible surface: 634.937  Positive charged surface: 440.13  Negative charged surface: 194.807  Volume: 350.375
  Hydrophobic surface: 412.103  Hydrophilic surface: 222.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01191101
COMGENEX-ZINC06710824