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COMGENEX-ZINC04458824

 MMsINC code: MMs01140278
Type: Neutral
Formula: C24H35N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CCCC)C)c1cc(NC(=O)CCCC)ccc1
InChI:   InChI=1/C24H35N3O4/c1-6-8-13-20(28)25-19-12-10-11-18(15-19)22-21(23(29)31-16(3)4)17(5)27(14-9-7-2)24(30)26-22/h10-12,15-16,22H,6-9,13-14H2,1-5H3,(H,25,28)(H,26,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -5.55185  SlogP: 5.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419093  Sterimol/B1: 2.73141  Sterimol/B2: 4.6553  Sterimol/B3: 5.16635
  Sterimol/B4: 6.42234  Sterimol/L: 22.839 
 
 Surface and Volume Properties
  Accessible surface: 737.591  Positive charged surface: 521.712  Negative charged surface: 215.879  Volume: 433.875
  Hydrophobic surface: 558.076  Hydrophilic surface: 179.515
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.