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IFLAB-ZINC05257982

 MMsINC code: MMs02087085
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(CCNC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(O)=O)C
InChI:   InChI=1/C19H23N3O4/c1-26-12-11-20-17(19(24)25)13-18(23)22-16-9-7-15(8-10-16)21-14-5-3-2-4-6-14/h2-10,17,20-21H,11-13H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -2.99463  SlogP: 2.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447457  Sterimol/B1: 2.16209  Sterimol/B2: 2.71588  Sterimol/B3: 4.27338
  Sterimol/B4: 9.88576  Sterimol/L: 16.9199 
 
 Surface and Volume Properties
  Accessible surface: 662.949  Positive charged surface: 460.766  Negative charged surface: 202.183  Volume: 347.25
  Hydrophobic surface: 507.335  Hydrophilic surface: 155.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.