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PUBCHEM-ZINC03730073

 MMsINC code: MMs03060550
Type: Neutral
Formula: C25H28N2O
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCNCC1)c1ccccc1C
InChI:   InChI=1/C25H28N2O/c1-20-9-5-6-12-22(20)25(27-17-15-26-16-18-27)23-13-7-8-14-24(23)28-19-21-10-3-2-4-11-21/h2-14,25-26H,15-19H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -5.23221  SlogP: 4.93052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386521  Sterimol/B1: 2.47162  Sterimol/B2: 4.00351  Sterimol/B3: 7.34861
  Sterimol/B4: 8.40577  Sterimol/L: 14.1525 
 
 Surface and Volume Properties
  Accessible surface: 651.125  Positive charged surface: 432.47  Negative charged surface: 218.655  Volume: 387.75
  Hydrophobic surface: 614.622  Hydrophilic surface: 36.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03060551
PUBCHEM-ZINC03730073