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PUBCHEM-ZINC04719913

 MMsINC code: MMs03162922
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O2/c1-4-5-12-23-21(26)14-18(17-10-6-7-11-20(17)27-3)19-15-24-22-16(2)9-8-13-25(19)22/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.61215  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136234  Sterimol/B1: 2.58132  Sterimol/B2: 4.62466  Sterimol/B3: 5.34492
  Sterimol/B4: 8.7686  Sterimol/L: 18.6294 
 
 Surface and Volume Properties
  Accessible surface: 685.444  Positive charged surface: 494.051  Negative charged surface: 191.393  Volume: 374.125
  Hydrophobic surface: 613.593  Hydrophilic surface: 71.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.