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ASINEX-ZINC00281724

 MMsINC code: MMs00107445
Type: Neutral
Formula: C16H21N2+
SMILES:   [NH2+]1C2CCCc3c2n(CC1)c1c3cc(cc1)CC
InChI:   InChI=1/C16H20N2/c1-2-11-6-7-15-13(10-11)12-4-3-5-14-16(12)18(15)9-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.358 g/mol  logS: -3.16321  SlogP: 2.51994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532933  Sterimol/B1: 2.15753  Sterimol/B2: 3.62848  Sterimol/B3: 4.71917
  Sterimol/B4: 5.07106  Sterimol/L: 13.7128 
 
 Surface and Volume Properties
  Accessible surface: 476.509  Positive charged surface: 371.897  Negative charged surface: 99.1917  Volume: 258.375
  Hydrophobic surface: 407.075  Hydrophilic surface: 69.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00107446
ASINEX-ZINC00281724