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CHEMBLOCK-ZINC00085872

 MMsINC code: MMs00495335
Type: Neutral
Formula: C20H21N3O
SMILES:   O(C)c1ccc(cc1)-c1nnc(N2CCCCC2)c2c1cccc2
InChI:   InChI=1/C20H21N3O/c1-24-16-11-9-15(10-12-16)19-17-7-3-4-8-18(17)20(22-21-19)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -5.43582  SlogP: 4.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538466  Sterimol/B1: 3.33128  Sterimol/B2: 3.84674  Sterimol/B3: 4.02181
  Sterimol/B4: 6.23786  Sterimol/L: 18.2484 
 
 Surface and Volume Properties
  Accessible surface: 576.842  Positive charged surface: 390.191  Negative charged surface: 176.192  Volume: 319.875
  Hydrophobic surface: 524.7  Hydrophilic surface: 52.142
 
 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.