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ENAMINE-ZINC06086216

 MMsINC code: MMs01655095
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(Nc1cc(ccc1C)C)C(NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-15-16-19(2)24(17-18)28-26(29)25(21-10-4-3-5-11-21)27-23-14-8-12-20-9-6-7-13-22(20)23/h3-7,9-11,13,15-17,23,25,27H,8,12,14H2,1-2H3,(H,28,29)/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.42496  SlogP: 5.84141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561477  Sterimol/B1: 2.30047  Sterimol/B2: 3.77685  Sterimol/B3: 3.92805
  Sterimol/B4: 10.9546  Sterimol/L: 16.2598 
 
 Surface and Volume Properties
  Accessible surface: 668.729  Positive charged surface: 415.12  Negative charged surface: 253.61  Volume: 400.25
  Hydrophobic surface: 644.597  Hydrophilic surface: 24.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.