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MAYBRIDGE-ZINC00156252

 MMsINC code: MMs02143072
Type: Tautomer
Formula: C15H21N3+2
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C12CC[NH2+]CC2
InChI:   InChI=1/C15H19N3/c1-2-4-13-11(3-1)12-5-8-17-15(14(12)18-13)6-9-16-10-7-15/h1-4,16-18H,5-10H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -2.02261  SlogP: 0.15137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107665  Sterimol/B1: 3.66227  Sterimol/B2: 3.7366  Sterimol/B3: 4.4368
  Sterimol/B4: 5.15341  Sterimol/L: 13.5913 
 
 Surface and Volume Properties
  Accessible surface: 463.329  Positive charged surface: 364.35  Negative charged surface: 94.1195  Volume: 256
  Hydrophobic surface: 365.143  Hydrophilic surface: 98.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02143071
MAYBRIDGE-ZINC00156252