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PUBCHEM-ZINC05737882

 MMsINC code: MMs03366836
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1cc(ccc1C)C)C1CCCN(C1)C(=O)C(C)(C)C
InChI:   InChI=1/C23H30N6O2/c1-14-8-9-15(2)17(11-14)13-29-20-18(26-27-29)21(30)25-19(24-20)16-7-6-10-28(12-16)22(31)23(3,4)5/h8-9,11,16,27H,6-7,10,12-13H2,1-5H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=152.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -5.14078  SlogP: 2.86794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742684  Sterimol/B1: 2.10957  Sterimol/B2: 4.0652  Sterimol/B3: 4.52197
  Sterimol/B4: 9.85738  Sterimol/L: 17.9948 
 
 Surface and Volume Properties
  Accessible surface: 701.146  Positive charged surface: 452.826  Negative charged surface: 248.32  Volume: 411.125
  Hydrophobic surface: 492.543  Hydrophilic surface: 208.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.