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CHEMDIV-ZINC04718263

 MMsINC code: MMs00944339
Type: Neutral
Formula: C27H32N2O
SMILES:   O=C(Nc1cc2c(nc1)cccc2)c1ccc(cc1)C1CCC(CC1)CCCCC
InChI:   InChI=1/C27H32N2O/c1-2-3-4-7-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27(30)29-25-18-24-8-5-6-9-26(24)28-19-25/h5-6,8-9,14-21H,2-4,7,10-13H2,1H3,(H,29,30)/t20-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -9.46749  SlogP: 7.3412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280891  Sterimol/B1: 2.57699  Sterimol/B2: 2.72451  Sterimol/B3: 5.2796
  Sterimol/B4: 5.79559  Sterimol/L: 25.6878 
 
 Surface and Volume Properties
  Accessible surface: 749.259  Positive charged surface: 510.417  Negative charged surface: 233.428  Volume: 425.25
  Hydrophobic surface: 666.583  Hydrophilic surface: 82.676
 
 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.