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CHEMBRIDGE-ZINC02826334

 MMsINC code: MMs00721202
Type: Neutral
Formula: C28H28N2O
SMILES:   Oc1ccc2c(cccc2)c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H28N2O/c31-27-16-15-22-9-7-8-14-25(22)26(27)21-29-17-19-30(20-18-29)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,28,31H,17-21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -6.35479  SlogP: 5.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123609  Sterimol/B1: 2.5534  Sterimol/B2: 3.70785  Sterimol/B3: 4.8017
  Sterimol/B4: 9.23629  Sterimol/L: 16.4952 
 
 Surface and Volume Properties
  Accessible surface: 689.833  Positive charged surface: 425.622  Negative charged surface: 256.721  Volume: 418
  Hydrophobic surface: 644.481  Hydrophilic surface: 45.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00721203
CHEMBRIDGE-ZINC02826334