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PUBCHEM-ZINC03600570

 MMsINC code: MMs03018755
Type: Neutral
Formula: C25H36N2O
SMILES:   OC(C(Cc1ccccc1)CN1CCN(CC1)C)(CCCC)c1ccccc1
InChI:   InChI=1/C25H36N2O/c1-3-4-15-25(28,23-13-9-6-10-14-23)24(20-22-11-7-5-8-12-22)21-27-18-16-26(2)17-19-27/h5-14,24,28H,3-4,15-21H2,1-2H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -4.56564  SlogP: 4.48217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.480149  Sterimol/B1: 2.11201  Sterimol/B2: 2.6412  Sterimol/B3: 8.36727
  Sterimol/B4: 10.5081  Sterimol/L: 14.5233 
 
 Surface and Volume Properties
  Accessible surface: 670.545  Positive charged surface: 490.039  Negative charged surface: 180.506  Volume: 411.875
  Hydrophobic surface: 628.017  Hydrophilic surface: 42.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03018756
PUBCHEM-ZINC03600570