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CHEMDIV-ZINC03670354

 MMsINC code: MMs00916549
Type: Neutral
Formula: C24H32N4O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCN(CCC)CCC)ccc1
InChI:   InChI=1/C24H32N4O4/c1-4-14-27(15-5-2)16-13-25-22(29)24(31)20-11-6-7-12-21(20)26-23(30)28(24)18-9-8-10-19(17-18)32-3/h6-12,17,31H,4-5,13-16H2,1-3H3,(H,25,29)(H,26,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.544 g/mol  logS: -4.30068  SlogP: 3.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116629  Sterimol/B1: 3.33426  Sterimol/B2: 4.10169  Sterimol/B3: 4.95196
  Sterimol/B4: 11.3904  Sterimol/L: 15.0168 
 
 Surface and Volume Properties
  Accessible surface: 758.686  Positive charged surface: 524.358  Negative charged surface: 234.327  Volume: 435.25
  Hydrophobic surface: 597.227  Hydrophilic surface: 161.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916550
CHEMDIV-ZINC03670354