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COMGENEX-ZINC06724900

 MMsINC code: MMs01195489
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)\C=C\c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C24H29N3O2/c1-18(2)17-25-24(29)21-16-20(11-12-22(21)27-14-6-7-15-27)26-23(28)13-10-19-8-4-3-5-9-19/h3-5,8-13,16,18H,6-7,14-15,17H2,1-2H3,(H,25,29)(H,26,28)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.21736  SlogP: 4.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034305  Sterimol/B1: 2.43729  Sterimol/B2: 3.03106  Sterimol/B3: 4.48948
  Sterimol/B4: 11.3063  Sterimol/L: 18.5904 
 
 Surface and Volume Properties
  Accessible surface: 734.347  Positive charged surface: 485.452  Negative charged surface: 248.896  Volume: 406.25
  Hydrophobic surface: 605.341  Hydrophilic surface: 129.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.