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CHEMBRIDGE-ZINC04276577

 MMsINC code: MMs00767206
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C27H32N2O2/c1-22-9-8-14-26(19-22)31-21-25(30)20-28-15-17-29(18-16-28)27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,19,25,27,30H,15-18,20-21H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.18706  SlogP: 4.23742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04931  Sterimol/B1: 3.06872  Sterimol/B2: 4.91495  Sterimol/B3: 5.08158
  Sterimol/B4: 6.51699  Sterimol/L: 20.8488 
 
 Surface and Volume Properties
  Accessible surface: 752.239  Positive charged surface: 503.659  Negative charged surface: 248.58  Volume: 433.875
  Hydrophobic surface: 703.133  Hydrophilic surface: 49.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00767207
CHEMBRIDGE-ZINC04276577