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PUBCHEM-ZINC03729231

 MMsINC code: MMs03060245
Type: Ionized
Formula: C20H27N2O2+
SMILES:   O(CC)c1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C20H26N2O2/c1-3-24-19-9-5-7-17(15-19)20(22-12-10-21-11-13-22)16-6-4-8-18(14-16)23-2/h4-9,14-15,20-21H,3,10-13H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.448 g/mol  logS: -3.34359  SlogP: 1.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171349  Sterimol/B1: 2.35682  Sterimol/B2: 6.03532  Sterimol/B3: 6.81273
  Sterimol/B4: 7.32682  Sterimol/L: 15.0053 
 
 Surface and Volume Properties
  Accessible surface: 623.57  Positive charged surface: 487.981  Negative charged surface: 135.589  Volume: 345.875
  Hydrophobic surface: 546.413  Hydrophilic surface: 77.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03060244
PUBCHEM-ZINC03729231