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COMGENEX-ZINC04505983

 MMsINC code: MMs01142654
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC1CCCCC1)-c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C23H24N4O4/c1-31-20-12-10-16(11-13-20)21-15-22(23(28)24-17-6-3-2-4-7-17)26(25-21)18-8-5-9-19(14-18)27(29)30/h5,8-15,17H,2-4,6-7H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -6.54477  SlogP: 4.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532974  Sterimol/B1: 2.40028  Sterimol/B2: 3.70047  Sterimol/B3: 3.72675
  Sterimol/B4: 12.2623  Sterimol/L: 18.1936 
 
 Surface and Volume Properties
  Accessible surface: 718.568  Positive charged surface: 435.541  Negative charged surface: 283.028  Volume: 394.875
  Hydrophobic surface: 585.68  Hydrophilic surface: 132.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.