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CHEMDIV-ZINC02742775

 MMsINC code: MMs00887404
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(NCCCCc1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C27H26N2O/c1-20-14-16-22(17-15-20)26-19-24(23-12-5-6-13-25(23)29-26)27(30)28-18-8-7-11-21-9-3-2-4-10-21/h2-6,9-10,12-17,19H,7-8,11,18H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -7.53501  SlogP: 5.96289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214787  Sterimol/B1: 2.14658  Sterimol/B2: 3.63995  Sterimol/B3: 3.651
  Sterimol/B4: 12.8053  Sterimol/L: 20.3762 
 
 Surface and Volume Properties
  Accessible surface: 738.823  Positive charged surface: 433.099  Negative charged surface: 295.103  Volume: 413.375
  Hydrophobic surface: 685.87  Hydrophilic surface: 52.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.