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ANALYTICONDISCOVERY-ZINC05414252

 MMsINC code: MMs00036926
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1CCN(CC1)C(=O)N1CC(CC)C(CC1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C21H31N3O3/c1-2-18-16-24(21(26)23-10-12-27-13-11-23)9-8-19(18)14-20(25)22-15-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3,(H,22,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -2.85192  SlogP: 2.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617978  Sterimol/B1: 2.26964  Sterimol/B2: 3.39132  Sterimol/B3: 4.72944
  Sterimol/B4: 8.83048  Sterimol/L: 19.9149 
 
 Surface and Volume Properties
  Accessible surface: 660.79  Positive charged surface: 498.119  Negative charged surface: 162.671  Volume: 375
  Hydrophobic surface: 561.39  Hydrophilic surface: 99.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.