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CHEMDIV-ZINC02765922

 MMsINC code: MMs00887766
Type: Neutral
Formula: C24H23N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCc1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H23N3O3/c28-23(20-13-7-8-14-21(20)24(29)30)25-15-18-16-27(19-11-5-2-6-12-19)26-22(18)17-9-3-1-4-10-17/h1-12,16,20-21H,13-15H2,(H,25,28)(H,29,30)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.0074  SlogP: 4.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834977  Sterimol/B1: 2.4305  Sterimol/B2: 3.36603  Sterimol/B3: 4.83196
  Sterimol/B4: 10.2359  Sterimol/L: 17.6236 
 
 Surface and Volume Properties
  Accessible surface: 671.514  Positive charged surface: 380.626  Negative charged surface: 290.887  Volume: 387
  Hydrophobic surface: 499.852  Hydrophilic surface: 171.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00887767
CHEMDIV-ZINC02765922