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CHEMDIV-ZINC02498089

 MMsINC code: MMs00881927
Type: Neutral
Formula: C14H23N3O3
SMILES:   o1nc(cc1CC(C)C)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C14H23N3O3/c1-11(2)9-12-10-13(16-20-12)14(18)15-3-4-17-5-7-19-8-6-17/h10-11H,3-9H2,1-2H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=70.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -2.06525  SlogP: 0.93507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334245  Sterimol/B1: 3.19  Sterimol/B2: 3.41332  Sterimol/B3: 3.70742
  Sterimol/B4: 3.99817  Sterimol/L: 18.5467 
 
 Surface and Volume Properties
  Accessible surface: 559.862  Positive charged surface: 423.764  Negative charged surface: 136.098  Volume: 280.375
  Hydrophobic surface: 421.126  Hydrophilic surface: 138.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00881928
CHEMDIV-ZINC02498089