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ASINEX-ZINC01300332

 MMsINC code: MMs00234371
Type: Neutral
Formula: C20H21N2+
SMILES:   [NH2+]1C2CCCc3c2n(CC1)c1c3cc(cc1)-c1ccccc1
InChI:   InChI=1/C20H20N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13,18,21H,4,7-8,11-12H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.402 g/mol  logS: -4.60045  SlogP: 3.62457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446398  Sterimol/B1: 3.09077  Sterimol/B2: 3.23521  Sterimol/B3: 4.7584
  Sterimol/B4: 5.18418  Sterimol/L: 15.8315 
 
 Surface and Volume Properties
  Accessible surface: 533.013  Positive charged surface: 376.912  Negative charged surface: 146.904  Volume: 301.25
  Hydrophobic surface: 487.941  Hydrophilic surface: 45.072
 
 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


MMs00234372
ASINEX-ZINC01300332