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CHEMDIV-ZINC04778543

 MMsINC code: MMs00953199
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCCCC2)Cc2ccccc2)ccc1)CC
InChI:   InChI=1/C25H30N2O4/c1-2-31-25(30)20-14-9-15-21(17-20)26-24(29)22(16-18-10-5-3-6-11-18)27-23(28)19-12-7-4-8-13-19/h3,5-6,9-11,14-15,17,19,22H,2,4,7-8,12-13,16H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.15237  SlogP: 4.10957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415494  Sterimol/B1: 3.33674  Sterimol/B2: 3.53586  Sterimol/B3: 4.14709
  Sterimol/B4: 8.12887  Sterimol/L: 18.8158 
 
 Surface and Volume Properties
  Accessible surface: 724.058  Positive charged surface: 486.604  Negative charged surface: 237.454  Volume: 420.375
  Hydrophobic surface: 607.452  Hydrophilic surface: 116.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.