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COMGENEX-ZINC06735497

 MMsINC code: MMs01197764
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C(NC1CCCCC1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O3/c27-23(25-17-8-2-1-3-9-17)14-20(16-7-6-10-18(13-16)26(28)29)21-15-24-22-12-5-4-11-19(21)22/h4-7,10-13,15,17,20,24H,1-3,8-9,14H2,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.66813  SlogP: 5.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147067  Sterimol/B1: 2.26561  Sterimol/B2: 3.24241  Sterimol/B3: 5.92759
  Sterimol/B4: 9.74473  Sterimol/L: 17.1355 
 
 Surface and Volume Properties
  Accessible surface: 674.932  Positive charged surface: 399.304  Negative charged surface: 270.912  Volume: 379.125
  Hydrophobic surface: 525.548  Hydrophilic surface: 149.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.