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CHEMBRIDGE-ZINC04164201

 MMsINC code: MMs00764148
Type: Neutral
Formula: C22H21N3O3
SMILES:   O1c2c(ccc(O)c2CN(C)C)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C
InChI:   InChI=1/C22H21N3O3/c1-14-20(15-11-23-25(12-15)16-7-5-4-6-8-16)21(27)17-9-10-19(26)18(13-24(2)3)22(17)28-14/h4-12,26H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.22885  SlogP: 3.9122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755595  Sterimol/B1: 2.12765  Sterimol/B2: 3.51109  Sterimol/B3: 5.47007
  Sterimol/B4: 7.80642  Sterimol/L: 18.4348 
 
 Surface and Volume Properties
  Accessible surface: 630.679  Positive charged surface: 408.509  Negative charged surface: 222.17  Volume: 362.625
  Hydrophobic surface: 526.194  Hydrophilic surface: 104.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00764149
CHEMBRIDGE-ZINC04164201