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COMGENEX-ZINC04607866

 MMsINC code: MMs01152027
Type: Neutral
Formula: C21H34N4O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCC2)C)CC1)CC(CC(C)(C)C)C
InChI:   InChI=1/C21H34N4O/c1-15(13-21(3,4)5)12-19(26)25-11-8-18-17(14-25)20(23-16(2)22-18)24-9-6-7-10-24/h15H,6-14H2,1-5H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=120.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -4.74846  SlogP: 3.99869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635477  Sterimol/B1: 2.50364  Sterimol/B2: 2.57369  Sterimol/B3: 5.0029
  Sterimol/B4: 8.39137  Sterimol/L: 17.9242 
 
 Surface and Volume Properties
  Accessible surface: 663.408  Positive charged surface: 512.973  Negative charged surface: 150.436  Volume: 377.75
  Hydrophobic surface: 534.944  Hydrophilic surface: 128.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.