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CHEMBRIDGE-ZINC01109979

 MMsINC code: MMs00661515
Type: Neutral
Formula: C24H21N3O3
SMILES:   O1c2c(C=C(c3nn(cc3C(=O)N3CCCCC3)-c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C24H21N3O3/c28-23(26-13-7-2-8-14-26)20-16-27(18-10-3-1-4-11-18)25-22(20)19-15-17-9-5-6-12-21(17)30-24(19)29/h1,3-6,9-12,15-16H,2,7-8,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.64961  SlogP: 3.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723784  Sterimol/B1: 3.14651  Sterimol/B2: 3.70114  Sterimol/B3: 4.35392
  Sterimol/B4: 10.1548  Sterimol/L: 17.0428 
 
 Surface and Volume Properties
  Accessible surface: 649.97  Positive charged surface: 388.63  Negative charged surface: 261.34  Volume: 380.125
  Hydrophobic surface: 577.891  Hydrophilic surface: 72.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.