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ASINEX-ZINC02075179

 MMsINC code: MMs00263414
Type: Neutral
Formula: C18H22N3+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C)CCC#N
InChI:   InChI=1/C18H21N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h6-7,12,17H,2-5,9-11H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -3.03823  SlogP: 2.50117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042846  Sterimol/B1: 2.89254  Sterimol/B2: 3.48384  Sterimol/B3: 4.43352
  Sterimol/B4: 5.67798  Sterimol/L: 17.2256 
 
 Surface and Volume Properties
  Accessible surface: 529.314  Positive charged surface: 378.319  Negative charged surface: 146.389  Volume: 295.5
  Hydrophobic surface: 427.929  Hydrophilic surface: 101.385
 
 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


MMs00263415
ASINEX-ZINC02075179