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ASINEX-ZINC00203868

 MMsINC code: MMs00091765
Type: Neutral
Formula: C19H24N3+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C(C)C)CC#N
InChI:   InChI=1/C19H23N3/c1-13(2)14-6-7-17-16(12-14)15-4-3-5-18-19(15)22(17)11-10-21(18)9-8-20/h6-7,12-13,18H,3-5,9-11H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.422 g/mol  logS: -4.18675  SlogP: 2.92605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574432  Sterimol/B1: 2.37158  Sterimol/B2: 4.21681  Sterimol/B3: 4.91423
  Sterimol/B4: 5.62152  Sterimol/L: 16.3331 
 
 Surface and Volume Properties
  Accessible surface: 551.651  Positive charged surface: 400.564  Negative charged surface: 145.955  Volume: 311.625
  Hydrophobic surface: 417.806  Hydrophilic surface: 133.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00091766
ASINEX-ZINC00203868