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NCID-ZINC01569391

 MMsINC code: MMs02230022
Type: Ionized
Formula: C27H28NO2+
SMILES:   O(C(=O)CC([NH+]1CCCCC1)c1ccccc1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C27H27NO2/c29-26(19-25(20-11-3-1-4-12-20)28-17-9-2-10-18-28)30-27-23-15-7-5-13-21(23)22-14-6-8-16-24(22)27/h1,3-8,11-16,25,27H,2,9-10,17-19H2/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.526 g/mol  logS: -6.59286  SlogP: 4.6908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118887  Sterimol/B1: 2.48361  Sterimol/B2: 3.35989  Sterimol/B3: 5.83242
  Sterimol/B4: 8.80486  Sterimol/L: 16.2255 
 
 Surface and Volume Properties
  Accessible surface: 692.58  Positive charged surface: 424.889  Negative charged surface: 256.763  Volume: 411.875
  Hydrophobic surface: 670.778  Hydrophilic surface: 21.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02230021
NCID-ZINC01569391