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COMGENEX-ZINC06773651

 MMsINC code: MMs01205589
Type: Neutral
Formula: C19H28N4O2
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(=O)NCCN(C)C)c2C)cc1
InChI:   InChI=1/C19H28N4O2/c1-6-7-17-18(19(24)20-12-13-22(3)4)14(2)23(21-17)15-8-10-16(25-5)11-9-15/h8-11H,6-7,12-13H2,1-5H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=85.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -2.97696  SlogP: 2.43319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678043  Sterimol/B1: 2.3375  Sterimol/B2: 3.5066  Sterimol/B3: 4.55912
  Sterimol/B4: 8.85828  Sterimol/L: 19.5321 
 
 Surface and Volume Properties
  Accessible surface: 670.062  Positive charged surface: 504.597  Negative charged surface: 165.466  Volume: 355.125
  Hydrophobic surface: 581.806  Hydrophilic surface: 88.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01205590
COMGENEX-ZINC06773651