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PUBCHEM-ZINC05291774

 MMsINC code: MMs03234030
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)NC(CC)c2ccc(cc2)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C20H27N3O3/c1-3-16(15-9-7-14(2)8-10-15)21-17(24)13-23-18(25)20(22-19(23)26)11-5-4-6-12-20/h7-10,16H,3-6,11-13H2,1-2H3,(H,21,24)(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.449  SlogP: 2.91252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696248  Sterimol/B1: 2.51045  Sterimol/B2: 3.90023  Sterimol/B3: 4.08575
  Sterimol/B4: 6.92663  Sterimol/L: 19.2368 
 
 Surface and Volume Properties
  Accessible surface: 630.615  Positive charged surface: 421.001  Negative charged surface: 209.614  Volume: 352.875
  Hydrophobic surface: 503.296  Hydrophilic surface: 127.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.