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PUBCHEM-ZINC00217227

 MMsINC code: MMs02641101
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C22H23N3O/c1-15-8-2-4-10-18(15)25-22(26)17-14-21(20-12-6-7-13-23-20)24-19-11-5-3-9-16(17)19/h3,5-7,9,11-15,18H,2,4,8,10H2,1H3,(H,25,26)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.8983  SlogP: 4.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105452  Sterimol/B1: 2.17652  Sterimol/B2: 6.17705  Sterimol/B3: 6.70507
  Sterimol/B4: 7.82106  Sterimol/L: 14.038 
 
 Surface and Volume Properties
  Accessible surface: 621.747  Positive charged surface: 405.064  Negative charged surface: 210.652  Volume: 350.5
  Hydrophobic surface: 548.178  Hydrophilic surface: 73.569
 
 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.