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PUBCHEM-ZINC01437893

 MMsINC code: MMs02805654
Type: Ionized
Formula: C17H21N2+
SMILES:   [NH2+]=C(N)c1ccc(cc1)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C17H20N2/c1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18)19/h4-12H,3H2,1-2H3,(H3,18,19)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -6.25933  SlogP: 2.3315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434356  Sterimol/B1: 2.25035  Sterimol/B2: 2.98159  Sterimol/B3: 4.22116
  Sterimol/B4: 4.51806  Sterimol/L: 17.3091 
 
 Surface and Volume Properties
  Accessible surface: 534.718  Positive charged surface: 367.959  Negative charged surface: 161.474  Volume: 280.125
  Hydrophobic surface: 371.253  Hydrophilic surface: 163.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02805653
PUBCHEM-ZINC01437893