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NIH-ZINC04092240

 MMsINC code: MMs02530627
Type: Neutral
Formula: C24H30N4O5
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NC(CC)(C)C
InChI:   InChI=1/C24H30N4O5/c1-4-24(2,3)27-22(30)15-28(14-17-8-9-18-19(13-17)33-16-32-18)23(31)11-10-21(29)26-20-7-5-6-12-25-20/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(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)=106.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.527 g/mol  logS: -3.54948  SlogP: 3.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418695  Sterimol/B1: 2.67521  Sterimol/B2: 3.34061  Sterimol/B3: 3.48567
  Sterimol/B4: 11.7834  Sterimol/L: 21.0906 
 
 Surface and Volume Properties
  Accessible surface: 771.343  Positive charged surface: 535.184  Negative charged surface: 236.159  Volume: 437.125
  Hydrophobic surface: 546.745  Hydrophilic surface: 224.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.