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COMGENEX-ZINC04510980

 MMsINC code: MMs01143618
Type: Neutral
Formula: C23H31N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CCCC)C)c1cc(NC(=O)C2CC2)ccc1
InChI:   InChI=1/C23H31N3O4/c1-5-6-12-26-15(4)19(22(28)30-14(2)3)20(25-23(26)29)17-8-7-9-18(13-17)24-21(27)16-10-11-16/h7-9,13-14,16,20H,5-6,10-12H2,1-4H3,(H,24,27)(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.62114  SlogP: 4.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083901  Sterimol/B1: 2.351  Sterimol/B2: 3.39083  Sterimol/B3: 6.28934
  Sterimol/B4: 7.99823  Sterimol/L: 19.1341 
 
 Surface and Volume Properties
  Accessible surface: 693.632  Positive charged surface: 465.467  Negative charged surface: 228.165  Volume: 410.125
  Hydrophobic surface: 491.419  Hydrophilic surface: 202.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.