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PUBCHEM-ZINC04884458

 MMsINC code: MMs03181808
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C(NCCCn1ccnc1)C1C2CC(C1)CC2
InChI:   InChI=1/C14H21N3O/c18-14(13-9-11-2-3-12(13)8-11)16-4-1-6-17-7-5-15-10-17/h5,7,10-13H,1-4,6,8-9H2,(H,16,18)/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -2.52515  SlogP: 2.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694447  Sterimol/B1: 2.82839  Sterimol/B2: 3.06011  Sterimol/B3: 4.09528
  Sterimol/B4: 4.59472  Sterimol/L: 15.9917 
 
 Surface and Volume Properties
  Accessible surface: 503.928  Positive charged surface: 398.088  Negative charged surface: 105.84  Volume: 255.875
  Hydrophobic surface: 434.967  Hydrophilic surface: 68.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.