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ENAMINE-ZINC00200731

 MMsINC code: MMs01226747
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NC(C)c1nc2c(n1CC)cccc2)CCC
InChI:   InChI=1/C15H21N3O/c1-4-8-14(19)16-11(3)15-17-12-9-6-7-10-13(12)18(15)5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,16,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=18.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.05531  SlogP: 3.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115544  Sterimol/B1: 2.49694  Sterimol/B2: 4.18457  Sterimol/B3: 5.61227
  Sterimol/B4: 5.94926  Sterimol/L: 16.2009 
 
 Surface and Volume Properties
  Accessible surface: 527.541  Positive charged surface: 354.799  Negative charged surface: 172.742  Volume: 273.375
  Hydrophobic surface: 410.495  Hydrophilic surface: 117.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.