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IFLAB-ZINC04354915

 MMsINC code: MMs02046107
Type: Neutral
Formula: C17H21N5
SMILES:   n1cnc2n(ncc2c1NCCC(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H21N5/c1-12(2)8-9-18-16-15-10-21-22(17(15)20-11-19-16)14-6-4-13(3)5-7-14/h4-7,10-12H,8-9H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -5.19389  SlogP: 3.58192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02098  Sterimol/B1: 3.05044  Sterimol/B2: 3.29329  Sterimol/B3: 4.38249
  Sterimol/B4: 4.51094  Sterimol/L: 19.5121 
 
 Surface and Volume Properties
  Accessible surface: 586.821  Positive charged surface: 411.158  Negative charged surface: 169.411  Volume: 304.25
  Hydrophobic surface: 464.703  Hydrophilic surface: 122.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.