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ASINEX-ZINC04848182

 MMsINC code: MMs00378573
Type: Neutral
Formula: C23H28N4O3
SMILES:   O=C(N(CC(=O)NCc1ccccc1)C1CCCC1)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C23H28N4O3/c28-21(26-20-12-6-7-15-24-20)13-14-23(30)27(19-10-4-5-11-19)17-22(29)25-16-18-8-2-1-3-9-18/h1-3,6-9,12,15,19H,4-5,10-11,13-14,16-17H2,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -3.3669  SlogP: 3.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342861  Sterimol/B1: 3.28371  Sterimol/B2: 3.35483  Sterimol/B3: 3.56482
  Sterimol/B4: 8.43788  Sterimol/L: 22.5906 
 
 Surface and Volume Properties
  Accessible surface: 734.908  Positive charged surface: 494.609  Negative charged surface: 240.299  Volume: 402.75
  Hydrophobic surface: 609.253  Hydrophilic surface: 125.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.