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PUBCHEM-ZINC02828399

 MMsINC code: MMs02933065
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H28N2O2/c28-24(19-26-15-17-27(18-16-26)23-9-5-2-6-10-23)20-29-25-13-11-22(12-14-25)21-7-3-1-4-8-21/h1-14,24,28H,15-20H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.42758  SlogP: 3.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182583  Sterimol/B1: 2.91391  Sterimol/B2: 3.85305  Sterimol/B3: 4.07517
  Sterimol/B4: 4.38268  Sterimol/L: 24.6396 
 
 Surface and Volume Properties
  Accessible surface: 719.727  Positive charged surface: 444.458  Negative charged surface: 264.198  Volume: 397.375
  Hydrophobic surface: 659.701  Hydrophilic surface: 60.026
 
 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


MMs02933066
PUBCHEM-ZINC02828399