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PUBCHEM-ZINC05547294

 MMsINC code: MMs03303727
Type: Neutral
Formula: C21H32N4O4
SMILES:   OC1CCCCC1NC(=O)Nc1cc(NC(=O)NC2CCCCC2O)ccc1C
InChI:   InChI=1/C21H32N4O4/c1-13-10-11-14(22-20(28)23-15-6-2-4-8-18(15)26)12-17(13)25-21(29)24-16-7-3-5-9-19(16)27/h10-12,15-16,18-19,26-27H,2-9H2,1H3,(H2,22,23,28)(H2,24,25,29)/t15-,16-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -3.13873  SlogP: 2.84502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339442  Sterimol/B1: 2.3204  Sterimol/B2: 3.74194  Sterimol/B3: 4.0639
  Sterimol/B4: 10.0992  Sterimol/L: 20.3941 
 
 Surface and Volume Properties
  Accessible surface: 717.825  Positive charged surface: 537.625  Negative charged surface: 180.2  Volume: 390.625
  Hydrophobic surface: 541.55  Hydrophilic surface: 176.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.