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ENAMINE-ZINC03278287

 MMsINC code: MMs01346494
Type: Neutral
Formula: C28H32N2O2
SMILES:   Oc1ccccc1CN(CC(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C28H32N2O2/c31-26-19-11-10-16-24(26)20-30(25-17-8-3-9-18-25)21-27(32)29-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25,28,31H,3,8-9,17-18,20-21H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.07389  SlogP: 5.7946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133096  Sterimol/B1: 3.04654  Sterimol/B2: 3.32091  Sterimol/B3: 6.20735
  Sterimol/B4: 8.55736  Sterimol/L: 16.3914 
 
 Surface and Volume Properties
  Accessible surface: 738.652  Positive charged surface: 470.556  Negative charged surface: 268.097  Volume: 444
  Hydrophobic surface: 683.917  Hydrophilic surface: 54.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01346495
ENAMINE-ZINC03278287