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PUBCHEM-ZINC05808024

 MMsINC code: MMs03394092
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C21H25N3O3/c1-3-5-6-9-12-24-20(26)17(19(25)22-21(24)27)13-15-14-23(4-2)18-11-8-7-10-16(15)18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,25,27)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.29087  SlogP: 3.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745976  Sterimol/B1: 3.65456  Sterimol/B2: 3.78744  Sterimol/B3: 3.80766
  Sterimol/B4: 8.9177  Sterimol/L: 17.3291 
 
 Surface and Volume Properties
  Accessible surface: 658.48  Positive charged surface: 437.213  Negative charged surface: 216.202  Volume: 362.375
  Hydrophobic surface: 479.776  Hydrophilic surface: 178.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.