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PUBCHEM-ZINC03739513

 MMsINC code: MMs03065841
Type: Neutral
Formula: C22H27N3O2
SMILES:   OC(=O)Cc1cc2c([nH]c(-c3cc(N(C)C)ccc3)c2CCCCN)cc1
InChI:   InChI=1/C22H27N3O2/c1-25(2)17-7-5-6-16(14-17)22-18(8-3-4-11-23)19-12-15(13-21(26)27)9-10-20(19)24-22/h5-7,9-10,12,14,24H,3-4,8,11,13,23H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.15817  SlogP: 3.80934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111059  Sterimol/B1: 3.61006  Sterimol/B2: 4.90015  Sterimol/B3: 5.05135
  Sterimol/B4: 8.68474  Sterimol/L: 17.6529 
 
 Surface and Volume Properties
  Accessible surface: 669.014  Positive charged surface: 497.324  Negative charged surface: 167.127  Volume: 371
  Hydrophobic surface: 487.267  Hydrophilic surface: 181.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.