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PUBCHEM-ZINC06044154

 MMsINC code: MMs03510594
Type: Ionized
Formula: C17H20N5+
SMILES:   [NH2+](Cc1n(ccc1)-c1nc(cc(n1)C)C)Cc1ncccc1
InChI:   InChI=1/C17H19N5/c1-13-10-14(2)21-17(20-13)22-9-5-7-16(22)12-18-11-15-6-3-4-8-19-15/h3-10,18H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -2.20906  SlogP: 2.07554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127936  Sterimol/B1: 2.28472  Sterimol/B2: 3.26924  Sterimol/B3: 5.57359
  Sterimol/B4: 8.21987  Sterimol/L: 13.8617 
 
 Surface and Volume Properties
  Accessible surface: 543.921  Positive charged surface: 368.838  Negative charged surface: 175.083  Volume: 304.5
  Hydrophobic surface: 481.225  Hydrophilic surface: 62.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03510593
PUBCHEM-ZINC06044154