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COMGENEX-ZINC06753485

 MMsINC code: MMs01199654
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)N3CCCCC3)c2C)cc1
InChI:   InChI=1/C18H23N3O2/c1-13-17(18(22)20-11-5-4-6-12-20)14(2)21(19-13)15-7-9-16(23-3)10-8-15/h7-10H,4-6,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -3.01024  SlogP: 3.12384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103674  Sterimol/B1: 2.3809  Sterimol/B2: 3.64135  Sterimol/B3: 4.2756
  Sterimol/B4: 7.88594  Sterimol/L: 17.0045 
 
 Surface and Volume Properties
  Accessible surface: 571.941  Positive charged surface: 396.147  Negative charged surface: 175.794  Volume: 317.5
  Hydrophobic surface: 518.946  Hydrophilic surface: 52.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.