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IFLAB-ZINC04340615

 MMsINC code: MMs02044425
Type: Neutral
Formula: C20H23N2+
SMILES:   [nH+]1c2c(cc(cc2C)C)c(NCCc2ccccc2)cc1C
InChI:   InChI=1/C20H22N2/c1-14-11-15(2)20-18(12-14)19(13-16(3)22-20)21-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.418 g/mol  logS: -4.52264  SlogP: 4.23373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424549  Sterimol/B1: 2.02003  Sterimol/B2: 3.64856  Sterimol/B3: 3.65253
  Sterimol/B4: 9.59709  Sterimol/L: 17.4452 
 
 Surface and Volume Properties
  Accessible surface: 596.206  Positive charged surface: 383.358  Negative charged surface: 207.312  Volume: 318.75
  Hydrophobic surface: 566.478  Hydrophilic surface: 29.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02044426
IFLAB-ZINC04340615