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AURORAFEINCHEMIE-ZINC06733591

 MMsINC code: MMs00480426
Type: Neutral
Formula: C13H15N2+
SMILES:   [NH2+]1CCCC1c1cc2c(nc1)cccc2
InChI:   InChI=1/C13H14N2/c1-2-5-12-10(4-1)8-11(9-15-12)13-6-3-7-14-13/h1-2,4-5,8-9,13-14H,3,6-7H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -2.24191  SlogP: 1.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659599  Sterimol/B1: 3.04959  Sterimol/B2: 3.34146  Sterimol/B3: 3.41178
  Sterimol/B4: 4.76486  Sterimol/L: 13.1943 
 
 Surface and Volume Properties
  Accessible surface: 416.621  Positive charged surface: 293.209  Negative charged surface: 118.212  Volume: 209.625
  Hydrophobic surface: 349.334  Hydrophilic surface: 67.287
 
 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


MMs00480427
AURORAFEINCHEMIE-ZINC06733591