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COMGENEX-ZINC00741961

 MMsINC code: MMs01126711
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.162 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: 0.0572585  Sterimol/B1: 2.16752  Sterimol/B2: 2.47278  Sterimol/B3: 5.43203
  Sterimol/B4: 10.8148  Sterimol/L: 18.568 
 
 Surface and Volume Properties
  Accessible surface: 734.332  Positive charged surface: 515.335  Negative charged surface: 218.996  Volume: 407.875
  Hydrophobic surface: 618.018  Hydrophilic surface: 116.314
 
 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.