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CHEMDIV-ZINC03053850

 MMsINC code: MMs00908664
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C27H27N3O2/c1-19(16-17-20-10-4-3-5-11-20)28-27(31)22-18-26(29-23-13-7-6-12-21(22)23)30-24-14-8-9-15-25(24)32-2/h3-15,18-19H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.45986  SlogP: 5.73807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634558  Sterimol/B1: 2.23867  Sterimol/B2: 4.96402  Sterimol/B3: 6.10294
  Sterimol/B4: 9.45284  Sterimol/L: 18.931 
 
 Surface and Volume Properties
  Accessible surface: 759.471  Positive charged surface: 476.684  Negative charged surface: 277.609  Volume: 428.75
  Hydrophobic surface: 678.155  Hydrophilic surface: 81.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.