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CHEMBRIDGE-ZINC00612490

MMsINC code: MMs00633624

Type: Neutral
Formula: C18H20N2O3
SMILES:   o1c2c(c(C)c1C(=O)NCc1cccnc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C18H20N2O3/c1-11-15-13(21)7-18(2,3)8-14(15)23-16(11)17(22)20-10-12-5-4-6-19-9-12/h4-6,9H,7-8,10H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.70864  SlogP: 3.33449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610487  Sterimol/B1: 1.969  Sterimol/B2: 3.3895  Sterimol/B3: 3.83415
  Sterimol/B4: 8.08754  Sterimol/L: 16.0042 
 
 Surface and Volume Properties
  Accessible surface: 571.486  Positive charged surface: 392.74  Negative charged surface: 178.747  Volume: 304.25
  Hydrophobic surface: 435.616  Hydrophilic surface: 135.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.