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COMGENEX-ZINC00746898

 MMsINC code: MMs01127210
Type: Neutral
Formula: C25H39N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CC(CC(C)(C)C)C)ccc1N1CCCC1
InChI:   InChI=1/C25H39N3O3/c1-18(16-25(2,3)4)14-23(29)27-19-9-10-22(28-11-5-6-12-28)21(15-19)24(30)26-17-20-8-7-13-31-20/h9-10,15,18,20H,5-8,11-14,16-17H2,1-4H3,(H,26,30)(H,27,29)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.605 g/mol  logS: -6.20836  SlogP: 4.5965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615123  Sterimol/B1: 2.10266  Sterimol/B2: 3.94258  Sterimol/B3: 5.23669
  Sterimol/B4: 10.477  Sterimol/L: 18.9261 
 
 Surface and Volume Properties
  Accessible surface: 785.823  Positive charged surface: 603.755  Negative charged surface: 182.067  Volume: 444
  Hydrophobic surface: 634.014  Hydrophilic surface: 151.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.