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PUBCHEM-ZINC02118824

 MMsINC code: MMs02873647
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1ccc(NC(=O)C(N2CCC2=O)c2c3c(n(C)c2C)cccc3)cc1
InChI:   InChI=1/C22H23N3O3/c1-14-20(17-6-4-5-7-18(17)24(14)2)21(25-13-12-19(25)26)22(27)23-15-8-10-16(28-3)11-9-15/h4-11,21H,12-13H2,1-3H3,(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.99989  SlogP: 3.86212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700324  Sterimol/B1: 2.82242  Sterimol/B2: 4.70692  Sterimol/B3: 5.14204
  Sterimol/B4: 7.67979  Sterimol/L: 16.8841 
 
 Surface and Volume Properties
  Accessible surface: 620.928  Positive charged surface: 367.85  Negative charged surface: 177.934  Volume: 364.625
  Hydrophobic surface: 539.751  Hydrophilic surface: 81.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.