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CHEMBRIDGE-ZINC03460541

 MMsINC code: MMs00753129
Type: Neutral
Formula: C19H26N2O
SMILES:   O(CCNCCN)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C19H26N2O/c1-19(2,16-6-4-3-5-7-16)17-8-10-18(11-9-17)22-15-14-21-13-12-20/h3-11,21H,12-15,20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.04038  SlogP: 2.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574841  Sterimol/B1: 2.37037  Sterimol/B2: 2.94634  Sterimol/B3: 4.64401
  Sterimol/B4: 6.89834  Sterimol/L: 18.397 
 
 Surface and Volume Properties
  Accessible surface: 599.437  Positive charged surface: 433.048  Negative charged surface: 166.389  Volume: 322.375
  Hydrophobic surface: 484.33  Hydrophilic surface: 115.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00753130
CHEMBRIDGE-ZINC03460541