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IBS-ZINC00521461

 MMsINC code: MMs01745046
Type: Neutral
Formula: C17H20N4
SMILES:   [nH]1c2c(ncnc2N2CC(CC(C2)C)C)c2c1cccc2
InChI:   InChI=1/C17H20N4/c1-11-7-12(2)9-21(8-11)17-16-15(18-10-19-17)13-5-3-4-6-14(13)20-16/h3-6,10-12,20H,7-9H2,1-2H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.78948  SlogP: 3.5934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04505  Sterimol/B1: 2.10772  Sterimol/B2: 2.52542  Sterimol/B3: 4.10142
  Sterimol/B4: 8.62395  Sterimol/L: 15.5486 
 
 Surface and Volume Properties
  Accessible surface: 520.056  Positive charged surface: 362.385  Negative charged surface: 151.996  Volume: 283.375
  Hydrophobic surface: 395.399  Hydrophilic surface: 124.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.