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ENAMINE-ZINC05118921

 MMsINC code: MMs01588878
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(C(=O)NC2CCCC2)C)cc1
InChI:   InChI=1/C21H26N2O2/c1-16(21(24)23-18-9-5-6-10-18)22-19-11-13-20(14-12-19)25-15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,18,22H,5-6,9-10,15H2,1H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.45532  SlogP: 4.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437281  Sterimol/B1: 2.16949  Sterimol/B2: 2.52753  Sterimol/B3: 5.28061
  Sterimol/B4: 5.96222  Sterimol/L: 21.5132 
 
 Surface and Volume Properties
  Accessible surface: 663.796  Positive charged surface: 426.542  Negative charged surface: 237.254  Volume: 348.5
  Hydrophobic surface: 591.951  Hydrophilic surface: 71.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.