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CHEMBLOCK-ZINC04697950

 MMsINC code: MMs00570463
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(Nc1ccc(-n2nc(cc2)C)cc1)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H27N3O/c1-15-6-7-25(24-15)20-4-2-19(3-5-20)23-21(26)14-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-7,16-18H,8-14H2,1H3,(H,23,26)/t16-,17+,18-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -6.59426  SlogP: 4.72572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454874  Sterimol/B1: 3.47796  Sterimol/B2: 4.10954  Sterimol/B3: 4.26594
  Sterimol/B4: 4.84306  Sterimol/L: 19.1487 
 
 Surface and Volume Properties
  Accessible surface: 619.63  Positive charged surface: 422.461  Negative charged surface: 197.168  Volume: 352.25
  Hydrophobic surface: 558.875  Hydrophilic surface: 60.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.