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PUBCHEM-ZINC03729959

 MMsINC code: MMs03060494
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C25H28N2O2/c1-28-23-11-5-9-21(17-23)25(27-15-13-26-14-16-27)22-10-6-12-24(18-22)29-19-20-7-3-2-4-8-20/h2-12,17-18,25-26H,13-16,19H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.284 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: 0.0918172  Sterimol/B1: 2.31493  Sterimol/B2: 2.97048  Sterimol/B3: 5.50683
  Sterimol/B4: 11.9166  Sterimol/L: 17.455 
 
 Surface and Volume Properties
  Accessible surface: 702.607  Positive charged surface: 499.244  Negative charged surface: 203.363  Volume: 398.875
  Hydrophobic surface: 651.232  Hydrophilic surface: 51.375
 
 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


MMs03060495
PUBCHEM-ZINC03729959