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CHEMDIV-ZINC00217734

 MMsINC code: MMs00842331
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C22H23N3O/c1-15-6-2-4-8-19(15)25-22(26)18-14-21(16-10-12-23-13-11-16)24-20-9-5-3-7-17(18)20/h3,5,7,9-15,19H,2,4,6,8H2,1H3,(H,25,26)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.9295  SlogP: 4.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620318  Sterimol/B1: 2.22148  Sterimol/B2: 5.07112  Sterimol/B3: 5.53751
  Sterimol/B4: 8.41192  Sterimol/L: 15.9947 
 
 Surface and Volume Properties
  Accessible surface: 613.366  Positive charged surface: 410.323  Negative charged surface: 192.786  Volume: 347.875
  Hydrophobic surface: 537.261  Hydrophilic surface: 76.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.