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PUBCHEM-ZINC06194905

 MMsINC code: MMs03597657
Type: Neutral
Formula: C27H33N7O2
SMILES:   Oc1ccc(N2CCN(CC2)C(C2=Cc3cc(C)c(cc3NC2=O)C)c2nnnn2C(C)(C)C)c
c1
InChI:   InChI=1/C27H33N7O2/c1-17-14-19-16-22(26(36)28-23(19)15-18(17)2)24(25-29-30-31-34(25)27(3,4)5)33-12-10-32(11-13-33)20-6-8-21(35)9-7-20/h6-9,14-16,24,35H,10-13H2,1-5H3,(H,28,36)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=204.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.608 g/mol  logS: -5.00509  SlogP: 4.05654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896137  Sterimol/B1: 2.48792  Sterimol/B2: 3.8568  Sterimol/B3: 6.83744
  Sterimol/B4: 9.69529  Sterimol/L: 19.0081 
 
 Surface and Volume Properties
  Accessible surface: 758.463  Positive charged surface: 473.368  Negative charged surface: 251.574  Volume: 467.5
  Hydrophobic surface: 585.053  Hydrophilic surface: 173.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03597658
PUBCHEM-ZINC06194905