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CHEMBRIDGE-ZINC04986960

 MMsINC code: MMs00820201
Type: Ionized
Formula: C19H23N2+
SMILES:   [NH+]1(CCN(CC1)C)Cc1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C19H22N2/c1-20-8-10-21(11-9-20)14-15-6-7-19-17(12-15)13-16-4-2-3-5-18(16)19/h2-7,12H,8-11,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -4.17593  SlogP: 1.85447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967604  Sterimol/B1: 2.40139  Sterimol/B2: 3.47951  Sterimol/B3: 5.03112
  Sterimol/B4: 5.80628  Sterimol/L: 17.1622 
 
 Surface and Volume Properties
  Accessible surface: 544.378  Positive charged surface: 411.584  Negative charged surface: 122.887  Volume: 302.875
  Hydrophobic surface: 521.983  Hydrophilic surface: 22.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00820199
CHEMBRIDGE-ZINC04986960