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ASINEX-ZINC05019536

 MMsINC code: MMs00437784
Type: Neutral
Formula: C15H20NS+
SMILES:   s1cccc1C[NH2+]Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H19NS/c1-12(2)14-7-5-13(6-8-14)10-16-11-15-4-3-9-17-15/h3-9,12,16H,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -4.17992  SlogP: 3.6679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810526  Sterimol/B1: 3.22719  Sterimol/B2: 3.74997  Sterimol/B3: 4.20639
  Sterimol/B4: 4.3538  Sterimol/L: 15.939 
 
 Surface and Volume Properties
  Accessible surface: 522.841  Positive charged surface: 329.005  Negative charged surface: 193.836  Volume: 267.625
  Hydrophobic surface: 456.489  Hydrophilic surface: 66.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00437785
ASINEX-ZINC05019536