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IBS-ZINC02152546

 MMsINC code: MMs01796171
Type: Neutral
Formula: C27H36N2O2
SMILES:   OC12C(CCCC1)C(N(CC2)C(=O)Cc1ccccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C27H36N2O2/c1-3-28(4-2)23-15-13-22(14-16-23)26-24-12-8-9-17-27(24,31)18-19-29(26)25(30)20-21-10-6-5-7-11-21/h5-7,10-11,13-16,24,26,31H,3-4,8-9,12,17-20H2,1-2H3/t24-,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -5.32999  SlogP: 5.06567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155384  Sterimol/B1: 2.3315  Sterimol/B2: 4.07661  Sterimol/B3: 6.5895
  Sterimol/B4: 9.16848  Sterimol/L: 17.164 
 
 Surface and Volume Properties
  Accessible surface: 705.787  Positive charged surface: 495.727  Negative charged surface: 210.061  Volume: 436.25
  Hydrophobic surface: 608.183  Hydrophilic surface: 97.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.