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ASINEX-ZINC04848186

 MMsINC code: MMs00378577
Type: Neutral
Formula: C23H28N4O4
SMILES:   O1CCCC1CNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.63588  SlogP: 2.43712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471889  Sterimol/B1: 2.22812  Sterimol/B2: 2.89852  Sterimol/B3: 4.82632
  Sterimol/B4: 10.9598  Sterimol/L: 21.9998 
 
 Surface and Volume Properties
  Accessible surface: 763.32  Positive charged surface: 549.181  Negative charged surface: 214.139  Volume: 415
  Hydrophobic surface: 628.785  Hydrophilic surface: 134.535
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.