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ENAMINE-ZINC06589337

 MMsINC code: MMs01680391
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(NC1CCCC1)C(NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H26N2O/c1-16(21(24)23-19-14-8-9-15-19)22-20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,16,19-20,22H,8-9,14-15H2,1H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.34898  SlogP: 3.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11666  Sterimol/B1: 2.36309  Sterimol/B2: 2.38614  Sterimol/B3: 5.90838
  Sterimol/B4: 8.58591  Sterimol/L: 16.5062 
 
 Surface and Volume Properties
  Accessible surface: 619  Positive charged surface: 393.573  Negative charged surface: 225.428  Volume: 342.625
  Hydrophobic surface: 568.827  Hydrophilic surface: 50.173
 
 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.