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PUBCHEM-ZINC05626528

 MMsINC code: MMs03328838
Type: Neutral
Formula: C22H25N3O2
SMILES:   Oc1nc(nc2c1cccc2)C1C2CC(C=C2)C1C(=O)NC1CCCCC1
InChI:   InChI=1/C22H25N3O2/c26-21-16-8-4-5-9-17(16)24-20(25-21)18-13-10-11-14(12-13)19(18)22(27)23-15-6-2-1-3-7-15/h4-5,8-11,13-15,18-19H,1-3,6-7,12H2,(H,23,27)(H,24,25,26)/t13-,14+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=73.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.05701  SlogP: 3.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839356  Sterimol/B1: 2.78027  Sterimol/B2: 3.83169  Sterimol/B3: 4.56978
  Sterimol/B4: 8.29942  Sterimol/L: 16.9359 
 
 Surface and Volume Properties
  Accessible surface: 632.653  Positive charged surface: 433.859  Negative charged surface: 193.259  Volume: 355
  Hydrophobic surface: 503.548  Hydrophilic surface: 129.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.