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COMGENEX-ZINC06689996

 MMsINC code: MMs01185208
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CC(=O)NC(Cc1ccccc1)c1nc2cc(ccc2n1CC(C)C)C(O)=O)C
InChI:   InChI=1/C23H27N3O4/c1-15(2)13-26-20-10-9-17(23(28)29)12-18(20)25-22(26)19(24-21(27)14-30-3)11-16-7-5-4-6-8-16/h4-10,12,15,19H,11,13-14H2,1-3H3,(H,24,27)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.3487  SlogP: 3.79877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197108  Sterimol/B1: 3.07798  Sterimol/B2: 4.26743  Sterimol/B3: 6.3698
  Sterimol/B4: 7.0594  Sterimol/L: 17.4044 
 
 Surface and Volume Properties
  Accessible surface: 678.284  Positive charged surface: 458.711  Negative charged surface: 219.573  Volume: 399.875
  Hydrophobic surface: 511.149  Hydrophilic surface: 167.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01185209
COMGENEX-ZINC06689996