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KEYORGANICS-ZINC04024790

 MMsINC code: MMs02117045
Type: Neutral
Formula: C16H23N3O2
SMILES:   OC=1C=CN(CCc2[nH]cnc2)C(=O)C=1CCCCCC
InChI:   InChI=1/C16H23N3O2/c1-2-3-4-5-6-14-15(20)8-10-19(16(14)21)9-7-13-11-17-12-18-13/h8,10-12,20H,2-7,9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=25.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -3.43799  SlogP: 3.09057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398788  Sterimol/B1: 2.2159  Sterimol/B2: 3.6364  Sterimol/B3: 4.13028
  Sterimol/B4: 7.53304  Sterimol/L: 18.0797 
 
 Surface and Volume Properties
  Accessible surface: 576.981  Positive charged surface: 445.807  Negative charged surface: 131.173  Volume: 294.625
  Hydrophobic surface: 443.482  Hydrophilic surface: 133.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02117046
KEYORGANICS-ZINC04024790