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PUBCHEM-ZINC01996735

 MMsINC code: MMs02839633
Type: Ionized
Formula: C20H25N2+
SMILES:   [NH+]1(C)C(CCCC1C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H24N2/c1-15-8-7-9-16(21(15)2)14-22-19-12-5-3-10-17(19)18-11-4-6-13-20(18)22/h3-6,10-13,15-16H,7-9,14H2,1-2H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -4.37033  SlogP: 3.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139581  Sterimol/B1: 3.89583  Sterimol/B2: 4.33358  Sterimol/B3: 5.87381
  Sterimol/B4: 5.98877  Sterimol/L: 14.0978 
 
 Surface and Volume Properties
  Accessible surface: 543.583  Positive charged surface: 363.282  Negative charged surface: 170.872  Volume: 321.5
  Hydrophobic surface: 502.186  Hydrophilic surface: 41.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02839632
PUBCHEM-ZINC01996735