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ASINEX-ZINC04848236

 MMsINC code: MMs00378624
Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C(N(CC(=O)NC(CC)(C)C)c1cc(ccc1C)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H32N4O3/c1-6-24(4,5)27-22(30)16-28(19-15-17(2)10-11-18(19)3)23(31)13-12-21(29)26-20-9-7-8-14-25-20/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,27,30)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.28473  SlogP: 3.75514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10383  Sterimol/B1: 2.966  Sterimol/B2: 4.19613  Sterimol/B3: 5.4546
  Sterimol/B4: 9.16555  Sterimol/L: 20.7422 
 
 Surface and Volume Properties
  Accessible surface: 748.935  Positive charged surface: 508.269  Negative charged surface: 240.667  Volume: 432.375
  Hydrophobic surface: 596.87  Hydrophilic surface: 152.065
 
 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.