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ASINEX-ZINC01355402

 MMsINC code: MMs00244063
Type: Neutral
Formula: C25H31N7O2
SMILES:   O=C(NC1CCN(CC1)C=1n2ncnc2N=C2C=1CCC2)C(NC(=O)C)Cc1ccccc1C
InChI:   InChI=1/C25H31N7O2/c1-16-6-3-4-7-18(16)14-22(28-17(2)33)23(34)29-19-10-12-31(13-11-19)24-20-8-5-9-21(20)30-25-26-15-27-32(24)25/h3-4,6-7,15,19,22H,5,8-14H2,1-2H3,(H,28,33)(H,29,34)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=141.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.57 g/mol  logS: -4.94104  SlogP: 2.35309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477257  Sterimol/B1: 3.75023  Sterimol/B2: 3.89474  Sterimol/B3: 3.98518
  Sterimol/B4: 8.99013  Sterimol/L: 20.3131 
 
 Surface and Volume Properties
  Accessible surface: 753.213  Positive charged surface: 527.648  Negative charged surface: 225.566  Volume: 445.625
  Hydrophobic surface: 577.976  Hydrophilic surface: 175.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.