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COMGENEX-ZINC04587731

 MMsINC code: MMs01149488
Type: Neutral
Formula: C19H30N4O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCC2)C)CC1)CCCCCC
InChI:   InChI=1/C19H30N4O/c1-3-4-5-6-9-18(24)23-13-10-17-16(14-23)19(21-15(2)20-17)22-11-7-8-12-22/h3-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=70.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -3.71802  SlogP: 3.50669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483246  Sterimol/B1: 2.62674  Sterimol/B2: 4.45462  Sterimol/B3: 4.65205
  Sterimol/B4: 6.38339  Sterimol/L: 18.9837 
 
 Surface and Volume Properties
  Accessible surface: 654.149  Positive charged surface: 526.322  Negative charged surface: 127.827  Volume: 346.5
  Hydrophobic surface: 560.245  Hydrophilic surface: 93.904
 
 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.