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COMGENEX-ZINC06713370

 MMsINC code: MMs01192364
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)C2CC2c2ccccc2)ccc1N1CCCCC1)C
InChI:   InChI=1/C25H31N3O3/c1-31-15-12-26-24(29)22-16-19(10-11-23(22)28-13-6-3-7-14-28)27-25(30)21-17-20(21)18-8-4-2-5-9-18/h2,4-5,8-11,16,20-21H,3,6-7,12-15,17H2,1H3,(H,26,29)(H,27,30)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.36832  SlogP: 3.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722454  Sterimol/B1: 1.969  Sterimol/B2: 3.25006  Sterimol/B3: 4.43888
  Sterimol/B4: 12.7799  Sterimol/L: 16.1381 
 
 Surface and Volume Properties
  Accessible surface: 752.138  Positive charged surface: 566.421  Negative charged surface: 185.716  Volume: 424.75
  Hydrophobic surface: 666.468  Hydrophilic surface: 85.67
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.