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PUBCHEM-ZINC02124916

 MMsINC code: MMs02873915
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(N2CCC2=O)C(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H29N3O3/c1-14-20(17-13-16(28-3)9-10-18(17)24(14)2)21(25-12-11-19(25)26)22(27)23-15-7-5-4-6-8-15/h9-10,13,15,21H,4-8,11-12H2,1-3H3,(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.64717  SlogP: 3.67232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085526  Sterimol/B1: 2.62656  Sterimol/B2: 5.12137  Sterimol/B3: 5.16405
  Sterimol/B4: 7.82721  Sterimol/L: 14.8963 
 
 Surface and Volume Properties
  Accessible surface: 625.603  Positive charged surface: 415.302  Negative charged surface: 136.973  Volume: 380.5
  Hydrophobic surface: 553.466  Hydrophilic surface: 72.137
 
 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.