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CHEMDIV-ZINC06936832

 MMsINC code: MMs01064925
Type: Neutral
Formula: C17H23N5
SMILES:   n1cnc2n3CCCCc3nc2c1NCCC=1CCCCC=1
InChI:   InChI=1/C17H23N5/c1-2-6-13(7-3-1)9-10-18-16-15-17(20-12-19-16)22-11-5-4-8-14(22)21-15/h6,12H,1-5,7-11H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=42.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -3.86025  SlogP: 3.73137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377134  Sterimol/B1: 2.52641  Sterimol/B2: 3.18223  Sterimol/B3: 3.70485
  Sterimol/B4: 6.99032  Sterimol/L: 18.3711 
 
 Surface and Volume Properties
  Accessible surface: 574.135  Positive charged surface: 475.323  Negative charged surface: 98.8124  Volume: 303.125
  Hydrophobic surface: 463.401  Hydrophilic surface: 110.734
 
 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.