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NCID-ZINC01617226

 MMsINC code: MMs02266452
Type: Neutral
Formula: C14H20N4O
SMILES:   O=C1N(C=Nc2ncccc12)CCCN(CC)CC
InChI:   InChI=1/C14H20N4O/c1-3-17(4-2)9-6-10-18-11-16-13-12(14(18)19)7-5-8-15-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=25.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -1.78894  SlogP: 1.9291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902296  Sterimol/B1: 2.00331  Sterimol/B2: 3.52035  Sterimol/B3: 4.2726
  Sterimol/B4: 6.55783  Sterimol/L: 15.2786 
 
 Surface and Volume Properties
  Accessible surface: 514.103  Positive charged surface: 376.12  Negative charged surface: 137.983  Volume: 266
  Hydrophobic surface: 372.273  Hydrophilic surface: 141.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02266453
NCID-ZINC01617226