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PUBCHEM-ZINC03730051

 MMsINC code: MMs03060542
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCNCC1)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O2/c1-28-22-13-11-21(12-14-22)25(27-17-15-26-16-18-27)23-9-5-6-10-24(23)29-19-20-7-3-2-4-8-20/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)=141.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -4.80867  SlogP: 4.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299489  Sterimol/B1: 2.53919  Sterimol/B2: 4.84159  Sterimol/B3: 5.63788
  Sterimol/B4: 10.7868  Sterimol/L: 14.663 
 
 Surface and Volume Properties
  Accessible surface: 670.592  Positive charged surface: 482.324  Negative charged surface: 188.268  Volume: 398.75
  Hydrophobic surface: 623.329  Hydrophilic surface: 47.263
 
 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


MMs03060543
PUBCHEM-ZINC03730051