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CHEMDIV-ZINC05067026

 MMsINC code: MMs00986430
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC(=O)NC1CCCC(C)C1C)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C21H28N2O3/c1-4-23-18-11-6-5-9-16(18)19(12-21(23)25)26-13-20(24)22-17-10-7-8-14(2)15(17)3/h5-6,9,11-12,14-15,17H,4,7-8,10,13H2,1-3H3,(H,22,24)/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.88352  SlogP: 3.3515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345991  Sterimol/B1: 2.65293  Sterimol/B2: 3.03271  Sterimol/B3: 4.89192
  Sterimol/B4: 7.41411  Sterimol/L: 18.974 
 
 Surface and Volume Properties
  Accessible surface: 635.027  Positive charged surface: 431.219  Negative charged surface: 203.808  Volume: 357.5
  Hydrophobic surface: 501.637  Hydrophilic surface: 133.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.