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COMGENEX-ZINC04930965

 MMsINC code: MMs01171141
Type: Neutral
Formula: C18H30N4O
SMILES:   O=C(N1Cc2c(nc(nc2N(CC)C)C)CC1)CCCCCC
InChI:   InChI=1/C18H30N4O/c1-5-7-8-9-10-17(23)22-12-11-16-15(13-22)18(21(4)6-2)20-14(3)19-16/h5-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=59.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.465 g/mol  logS: -3.49285  SlogP: 3.36259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516088  Sterimol/B1: 3.00181  Sterimol/B2: 4.52977  Sterimol/B3: 4.76395
  Sterimol/B4: 6.1698  Sterimol/L: 18.3727 
 
 Surface and Volume Properties
  Accessible surface: 645.766  Positive charged surface: 518.333  Negative charged surface: 127.434  Volume: 341.875
  Hydrophobic surface: 541.889  Hydrophilic surface: 103.877
 
 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.