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PUBCHEM-ZINC03729123

 MMsINC code: MMs03060157
Type: Ionized
Formula: C20H27N2O+
SMILES:   O(C)c1cc(ccc1)C([NH+]1CCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C20H26N2O/c1-15-7-8-16(2)19(13-15)20(22-11-9-21-10-12-22)17-5-4-6-18(14-17)23-3/h4-8,13-14,20-21H,9-12H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6132 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: 0.327439  Sterimol/B1: 2.33464  Sterimol/B2: 2.66523  Sterimol/B3: 7.48033
  Sterimol/B4: 9.7702  Sterimol/L: 13.914 
 
 Surface and Volume Properties
  Accessible surface: 590.452  Positive charged surface: 440.533  Negative charged surface: 149.919  Volume: 338.875
  Hydrophobic surface: 540.998  Hydrophilic surface: 49.454
 
 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:


MMs03060156
PUBCHEM-ZINC03729123