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NIH-ZINC04091954

 MMsINC code: MMs02530575
Type: Neutral
Formula: C24H30N4O5
SMILES:   O1CCCC1CNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccccc1OCC
InChI:   InChI=1/C24H30N4O5/c1-2-32-20-10-4-3-9-19(20)28(17-23(30)26-16-18-8-7-15-33-18)24(31)13-12-22(29)27-21-11-5-6-14-25-21/h3-6,9-11,14,18H,2,7-8,12-13,15-17H2,1H3,(H,26,30)(H,25,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.527 g/mol  logS: -3.53955  SlogP: 2.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989122  Sterimol/B1: 2.50938  Sterimol/B2: 5.65116  Sterimol/B3: 6.31662
  Sterimol/B4: 7.91538  Sterimol/L: 21.8456 
 
 Surface and Volume Properties
  Accessible surface: 783.901  Positive charged surface: 574.469  Negative charged surface: 209.433  Volume: 436.375
  Hydrophobic surface: 639.928  Hydrophilic surface: 143.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.