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ENAMINE-ZINC03260798

MMsINC code: MMs01336634

Type: Neutral
Formula: C15H18N5+
SMILES:   [nH+]1c2c([nH]c1Cc1n3CCCCCc3nn1)cccc2
InChI:   InChI=1/C15H17N5/c1-2-8-14-18-19-15(20(14)9-5-1)10-13-16-11-6-3-4-7-12(11)17-13/h3-4,6-7H,1-2,5,8-10H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -2.36027  SlogP: 2.15704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236402  Sterimol/B1: 3.04804  Sterimol/B2: 3.27409  Sterimol/B3: 3.70084
  Sterimol/B4: 4.35564  Sterimol/L: 16.358 
 
 Surface and Volume Properties
  Accessible surface: 503.004  Positive charged surface: 367.411  Negative charged surface: 135.592  Volume: 263.25
  Hydrophobic surface: 406.966  Hydrophilic surface: 96.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01336635
ENAMINE-ZINC03260798