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CHEMDIV-ZINC02941087

 MMsINC code: MMs00895499
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C1CC(=O)N(C1)C1CCCCCCC1
InChI:   InChI=1/C21H30N2O3/c1-26-19-11-7-8-16(12-19)14-22-21(25)17-13-20(24)23(15-17)18-9-5-3-2-4-6-10-18/h7-8,11-12,17-18H,2-6,9-10,13-15H2,1H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.93679  SlogP: 3.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506524  Sterimol/B1: 2.4573  Sterimol/B2: 3.90069  Sterimol/B3: 4.12633
  Sterimol/B4: 6.35989  Sterimol/L: 19.7267 
 
 Surface and Volume Properties
  Accessible surface: 652.918  Positive charged surface: 475.622  Negative charged surface: 177.296  Volume: 362.5
  Hydrophobic surface: 569.679  Hydrophilic surface: 83.239
 
 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.