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CHEMDIV-ZINC06753180

 MMsINC code: MMs01016348
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CC)c1ccc(N2CC(CC2=O)c2nc3c(n2Cc2ccccc2C)cccc3)cc1
InChI:   InChI=1/C27H27N3O2/c1-3-32-23-14-12-22(13-15-23)29-18-21(16-26(29)31)27-28-24-10-6-7-11-25(24)30(27)17-20-9-5-4-8-19(20)2/h4-15,21H,3,16-18H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.98061  SlogP: 5.57862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811602  Sterimol/B1: 3.64036  Sterimol/B2: 5.0523  Sterimol/B3: 5.75029
  Sterimol/B4: 7.08495  Sterimol/L: 19.6098 
 
 Surface and Volume Properties
  Accessible surface: 733.609  Positive charged surface: 452.643  Negative charged surface: 280.966  Volume: 427.625
  Hydrophobic surface: 648.578  Hydrophilic surface: 85.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.