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IBS-ZINC04863201

 MMsINC code: MMs01902738
Type: Neutral
Formula: C16H20N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cccc1)CC
InChI:   InChI=1/C16H19N5/c1-2-20-7-9-21(10-8-20)16-15-14(17-11-18-16)12-5-3-4-6-13(12)19-15/h3-6,11,19H,2,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -2.98134  SlogP: 0.8359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408126  Sterimol/B1: 3.10829  Sterimol/B2: 3.30217  Sterimol/B3: 3.56893
  Sterimol/B4: 7.44625  Sterimol/L: 16.2142 
 
 Surface and Volume Properties
  Accessible surface: 525.424  Positive charged surface: 389.39  Negative charged surface: 130.529  Volume: 286.125
  Hydrophobic surface: 393.959  Hydrophilic surface: 131.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01902739
IBS-ZINC04863201