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CHEMDIV-ZINC06999988

 MMsINC code: MMs01069062
Type: Neutral
Formula: C13H21N3O2
SMILES:   o1nc(c2CCCCCc12)C(=O)NCCN(C)C
InChI:   InChI=1/C13H21N3O2/c1-16(2)9-8-14-13(17)12-10-6-4-3-5-7-11(10)18-15-12/h3-9H2,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=65.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -1.8322  SlogP: 1.23484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361638  Sterimol/B1: 2.63332  Sterimol/B2: 3.54046  Sterimol/B3: 3.6985
  Sterimol/B4: 4.07621  Sterimol/L: 16.4419 
 
 Surface and Volume Properties
  Accessible surface: 496.016  Positive charged surface: 398.498  Negative charged surface: 97.5182  Volume: 251.375
  Hydrophobic surface: 418.153  Hydrophilic surface: 77.863
 
 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


MMs01069063
CHEMDIV-ZINC06999988