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COMGENEX-ZINC00741962

 MMsINC code: MMs01126712
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-3-18(2)25-24(29)21-17-20(12-13-22(21)27-15-7-8-16-27)26-23(28)14-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17-18H,3,7-8,11,14-16H2,1-2H3,(H,25,29)(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.78037  SlogP: 4.38637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616681  Sterimol/B1: 1.969  Sterimol/B2: 2.46202  Sterimol/B3: 5.59277
  Sterimol/B4: 10.6724  Sterimol/L: 18.4847 
 
 Surface and Volume Properties
  Accessible surface: 737.212  Positive charged surface: 513.937  Negative charged surface: 223.275  Volume: 406.5
  Hydrophobic surface: 616.893  Hydrophilic surface: 120.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.