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ENAMINE-ZINC07007362

 MMsINC code: MMs01719958
Type: Neutral
Formula: C17H25N6+
SMILES:   [NH+]1(CCC(CC1)C)CC=1NC(=N/C(/N=1)=N/c1ccccc1C)N
InChI:   InChI=1/C17H24N6/c1-12-7-9-23(10-8-12)11-15-20-16(18)22-17(21-15)19-14-6-4-3-5-13(14)2/h3-6,12H,7-11H2,1-2H3,(H3,18,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.72475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.429 g/mol  logS: -4.10125  SlogP: 0.61372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204107  Sterimol/B1: 2.04789  Sterimol/B2: 4.42578  Sterimol/B3: 6.52114
  Sterimol/B4: 8.34557  Sterimol/L: 13.0198 
 
 Surface and Volume Properties
  Accessible surface: 574.903  Positive charged surface: 431.362  Negative charged surface: 143.541  Volume: 325.5
  Hydrophobic surface: 399.512  Hydrophilic surface: 175.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01719959
ENAMINE-ZINC07007362