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NCID-ZINC05824101

 MMsINC code: MMs02503199
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH+]12CC(\C=C\c3[nH]c4c(c3CC1)cccc4)(C=CC2)CC
InChI:   InChI=1/C19H22N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-8,10-11,20H,2,9,12-14H2,1H3/p+1/b11-8-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.49258  SlogP: 2.58827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211339  Sterimol/B1: 3.04292  Sterimol/B2: 3.69545  Sterimol/B3: 4.78049
  Sterimol/B4: 6.65044  Sterimol/L: 13.8182 
 
 Surface and Volume Properties
  Accessible surface: 499.821  Positive charged surface: 373.282  Negative charged surface: 123.786  Volume: 300.25
  Hydrophobic surface: 415.201  Hydrophilic surface: 84.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02503200
NCID-ZINC05824101