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IBS-ZINC00378403

 MMsINC code: MMs01735436
Type: Neutral
Formula: C13H22N4O
SMILES:   O1CCN(CC1)c1nc(cc(n1)N(CC)CC)C
InChI:   InChI=1/C13H22N4O/c1-4-16(5-2)12-10-11(3)14-13(15-12)17-6-8-18-9-7-17/h10H,4-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=64.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.346 g/mol  logS: -2.31485  SlogP: 1.46782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749844  Sterimol/B1: 2.22567  Sterimol/B2: 3.97471  Sterimol/B3: 5.34138
  Sterimol/B4: 5.91492  Sterimol/L: 13.7836 
 
 Surface and Volume Properties
  Accessible surface: 497.665  Positive charged surface: 403.799  Negative charged surface: 93.8661  Volume: 264
  Hydrophobic surface: 398.03  Hydrophilic surface: 99.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.