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COMGENEX-ZINC04417938

 MMsINC code: MMs01137590
Type: Neutral
Formula: C25H39N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCCCCC)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H39N3O3/c1-3-4-5-6-9-24(29)27-20-10-11-23(28-14-12-19(2)13-15-28)22(17-20)25(30)26-18-21-8-7-16-31-21/h10-11,17,19,21H,3-9,12-16,18H2,1-2H3,(H,26,30)(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.605 g/mol  logS: -5.89491  SlogP: 4.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365034  Sterimol/B1: 3.20197  Sterimol/B2: 4.33935  Sterimol/B3: 5.3567
  Sterimol/B4: 8.77696  Sterimol/L: 22.3587 
 
 Surface and Volume Properties
  Accessible surface: 808.401  Positive charged surface: 649.913  Negative charged surface: 158.488  Volume: 449.125
  Hydrophobic surface: 682.374  Hydrophilic surface: 126.027
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.