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COMGENEX-ZINC06689996

 MMsINC code: MMs01185209
Type: Ionized
Formula: C23H26N3O4-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -4.60915  SlogP: 2.46407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230013  Sterimol/B1: 2.53192  Sterimol/B2: 4.07961  Sterimol/B3: 6.99869
  Sterimol/B4: 7.89305  Sterimol/L: 16.602 
 
 Surface and Volume Properties
  Accessible surface: 691.522  Positive charged surface: 428.916  Negative charged surface: 262.606  Volume: 404
  Hydrophobic surface: 516.332  Hydrophilic surface: 175.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01185208
COMGENEX-ZINC06689996