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CHEMDIV-ZINC04659736

 MMsINC code: MMs00940042
Type: Neutral
Formula: C23H23N3O3
SMILES:   o1c2c(nc1-c1ccc(N3C(=O)C(NC4CCCCC4)CC3=O)cc1)cccc2
InChI:   InChI=1/C23H23N3O3/c27-21-14-19(24-16-6-2-1-3-7-16)23(28)26(21)17-12-10-15(11-13-17)22-25-18-8-4-5-9-20(18)29-22/h4-5,8-13,16,19,24H,1-3,6-7,14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -6.4528  SlogP: 4.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306438  Sterimol/B1: 3.12949  Sterimol/B2: 3.31371  Sterimol/B3: 3.77103
  Sterimol/B4: 6.80799  Sterimol/L: 21.0013 
 
 Surface and Volume Properties
  Accessible surface: 669.186  Positive charged surface: 423.536  Negative charged surface: 245.65  Volume: 375.75
  Hydrophobic surface: 552.804  Hydrophilic surface: 116.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.