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COMGENEX-ZINC00736691

 MMsINC code: MMs01125791
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(Nc1cc(C(=O)NC(CC)C)c(N2CCCCC2)cc1)c1ccccc1C
InChI:   InChI=1/C24H31N3O2/c1-4-18(3)25-24(29)21-16-19(12-13-22(21)27-14-8-5-9-15-27)26-23(28)20-11-7-6-10-17(20)2/h6-7,10-13,16,18H,4-5,8-9,14-15H2,1-3H3,(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)=153.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.51267  SlogP: 4.76592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750574  Sterimol/B1: 2.11754  Sterimol/B2: 2.4623  Sterimol/B3: 5.57366
  Sterimol/B4: 10.5315  Sterimol/L: 17.4202 
 
 Surface and Volume Properties
  Accessible surface: 708.995  Positive charged surface: 492.987  Negative charged surface: 216.008  Volume: 402.625
  Hydrophobic surface: 617.84  Hydrophilic surface: 91.155
 
 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.