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COMGENEX-ZINC00735198

 MMsINC code: MMs01125708
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CCC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C24H31N3O2/c1-4-8-23(28)26-20-11-12-22(21(15-20)24(29)25-17(3)5-2)27-14-13-18-9-6-7-10-19(18)16-27/h6-7,9-12,15,17H,4-5,8,13-14,16H2,1-3H3,(H,25,29)(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.19282  SlogP: 4.78257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977287  Sterimol/B1: 3.60239  Sterimol/B2: 3.93385  Sterimol/B3: 4.73206
  Sterimol/B4: 8.40458  Sterimol/L: 19.5176 
 
 Surface and Volume Properties
  Accessible surface: 725.037  Positive charged surface: 506.463  Negative charged surface: 218.574  Volume: 408.25
  Hydrophobic surface: 595.454  Hydrophilic surface: 129.583
 
 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.