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PUBCHEM-ZINC03729487

 MMsINC code: MMs03060398
Type: Neutral
Formula: C20H26N2O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCNCC1)CC
InChI:   InChI=1/C20H26N2O/c1-2-20(22-13-11-21-12-14-22)18-9-6-10-19(15-18)23-16-17-7-4-3-5-8-17/h3-10,15,20-21H,2,11-14,16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.51937  SlogP: 3.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16816  Sterimol/B1: 2.54343  Sterimol/B2: 3.07414  Sterimol/B3: 6.50869
  Sterimol/B4: 7.19349  Sterimol/L: 15.3225 
 
 Surface and Volume Properties
  Accessible surface: 595.532  Positive charged surface: 421.193  Negative charged surface: 174.339  Volume: 329.125
  Hydrophobic surface: 531.81  Hydrophilic surface: 63.722
 
 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


MMs03060399
PUBCHEM-ZINC03729487