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CHEMBRIDGE-ZINC01226405

 MMsINC code: MMs00690743
Type: Neutral
Formula: C20H25N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C20H24N2/c1-18(16-19-8-4-2-5-9-19)17-21-12-14-22(15-13-21)20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3/p+1/b18-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -3.6253  SlogP: 2.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106984  Sterimol/B1: 2.2028  Sterimol/B2: 2.67532  Sterimol/B3: 4.75283
  Sterimol/B4: 8.91011  Sterimol/L: 14.664 
 
 Surface and Volume Properties
  Accessible surface: 578.629  Positive charged surface: 396.703  Negative charged surface: 181.927  Volume: 328.5
  Hydrophobic surface: 554.327  Hydrophilic surface: 24.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00690744
CHEMBRIDGE-ZINC01226405