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PUBCHEM-ZINC06796376

 MMsINC code: MMs03863604
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C1N=C2C(C=C1C(=O)NC1CCCCCC1)=C(NC=C2)C
InChI:   InChI=1/C17H21N3O2/c1-11-13-10-14(17(22)20-15(13)8-9-18-11)16(21)19-12-6-4-2-3-5-7-12/h8-10,12,18H,2-7H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=64.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.00382  SlogP: 2.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382476  Sterimol/B1: 2.04031  Sterimol/B2: 2.96998  Sterimol/B3: 3.93636
  Sterimol/B4: 6.7113  Sterimol/L: 16.7375 
 
 Surface and Volume Properties
  Accessible surface: 536.919  Positive charged surface: 351.171  Negative charged surface: 185.748  Volume: 291.125
  Hydrophobic surface: 421.037  Hydrophilic surface: 115.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.