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CHEMBRIDGE-ZINC04829010

 MMsINC code: MMs00794629
Type: Neutral
Formula: C18H20N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CCC)-c1ccc(cc1)C
InChI:   InChI=1/C18H20N4O2/c1-3-5-16(23)22-18(19-12-15-6-4-11-24-15)20-17(21-22)14-9-7-13(2)8-10-14/h4,6-11H,3,5,12H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=66.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -6.0663  SlogP: 4.16532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277142  Sterimol/B1: 2.12163  Sterimol/B2: 3.05681  Sterimol/B3: 3.44608
  Sterimol/B4: 11.3265  Sterimol/L: 16.9747 
 
 Surface and Volume Properties
  Accessible surface: 633.509  Positive charged surface: 390.002  Negative charged surface: 243.507  Volume: 319.625
  Hydrophobic surface: 524.118  Hydrophilic surface: 109.391
 
 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: no related molecules available.