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ASINEX-ZINC04488677

 MMsINC code: MMs00342504
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N2C=C(C=CC2=Nc2nc(NCC)c(cc12)C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C23H23N5O2/c1-4-24-20-17(22(29)25-15(3)16-8-6-5-7-9-16)12-18-21(27-20)26-19-11-10-14(2)13-28(19)23(18)30/h5-13,15H,4H2,1-3H3,(H,24,27)(H,25,29)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.75893  SlogP: 4.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398424  Sterimol/B1: 2.42703  Sterimol/B2: 2.99683  Sterimol/B3: 4.4229
  Sterimol/B4: 12.171  Sterimol/L: 18.0127 
 
 Surface and Volume Properties
  Accessible surface: 693.069  Positive charged surface: 424.468  Negative charged surface: 268.601  Volume: 384.5
  Hydrophobic surface: 529.626  Hydrophilic surface: 163.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.