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PUBCHEM-ZINC03726581

 MMsINC code: MMs03058637
Type: Ionized
Formula: C20H27N2O+
SMILES:   O(C)c1ccccc1C([NH+]1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H26N2O/c1-15-12-16(2)14-17(13-15)20(22-10-8-21-9-11-22)18-6-4-5-7-19(18)23-3/h4-7,12-14,20-21H,8-11H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.449 g/mol  logS: -3.91384  SlogP: 1.98504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422068  Sterimol/B1: 3.08077  Sterimol/B2: 4.66402  Sterimol/B3: 6.67615
  Sterimol/B4: 7.32172  Sterimol/L: 12.2924 
 
 Surface and Volume Properties
  Accessible surface: 592.785  Positive charged surface: 450.753  Negative charged surface: 142.032  Volume: 338.25
  Hydrophobic surface: 552.558  Hydrophilic surface: 40.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03058636
PUBCHEM-ZINC03726581