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ASINEX-ZINC05147935

 MMsINC code: MMs00441255
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCN(CC1)CC(C)=C)C
InChI:   InChI=1/C23H30N6O2/c1-17(2)16-27-12-14-28(15-13-27)22-24-20-19(21(30)25-23(31)26(20)3)29(22)11-7-10-18-8-5-4-6-9-18/h4-6,8-9H,1,7,10-16H2,2-3H3,(H,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -3.91452  SlogP: 2.77997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122306  Sterimol/B1: 2.88573  Sterimol/B2: 4.83713  Sterimol/B3: 6.48314
  Sterimol/B4: 8.40526  Sterimol/L: 16.7968 
 
 Surface and Volume Properties
  Accessible surface: 725.977  Positive charged surface: 520.725  Negative charged surface: 205.252  Volume: 418.5
  Hydrophobic surface: 553.097  Hydrophilic surface: 172.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00441256
ASINEX-ZINC05147935