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IBS-ZINC02231836

 MMsINC code: MMs01810606
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)C)C1
InChI:   InChI=1/C20H23N3O3/c1-4-12(2)19(25)23-20-21-11-16-17(22-20)9-14(10-18(16)24)13-5-7-15(26-3)8-6-13/h5-8,11-12,14H,4,9-10H2,1-3H3,(H,21,22,23,25)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.29562  SlogP: 3.38247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034547  Sterimol/B1: 3.57485  Sterimol/B2: 3.59911  Sterimol/B3: 3.62674
  Sterimol/B4: 6.48379  Sterimol/L: 21.1449 
 
 Surface and Volume Properties
  Accessible surface: 637.313  Positive charged surface: 452.825  Negative charged surface: 184.488  Volume: 345.375
  Hydrophobic surface: 474.373  Hydrophilic surface: 162.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.