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PUBCHEM-ZINC05952384

 MMsINC code: MMs03457732
Type: Neutral
Formula: C24H33N3O2
SMILES:   O=C(NC(CCCCN(CC)CC)c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H33N3O2/c1-4-27(5-2)18-10-9-13-23(20-11-7-6-8-12-20)26-24(29)21-14-16-22(17-15-21)25-19(3)28/h6-8,11-12,14-17,23H,4-5,9-10,13,18H2,1-3H3,(H,25,28)(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -4.66598  SlogP: 4.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878887  Sterimol/B1: 2.08846  Sterimol/B2: 4.05069  Sterimol/B3: 6.68189
  Sterimol/B4: 10.4619  Sterimol/L: 18.9817 
 
 Surface and Volume Properties
  Accessible surface: 763.014  Positive charged surface: 506.225  Negative charged surface: 256.789  Volume: 421.25
  Hydrophobic surface: 638.985  Hydrophilic surface: 124.029
 
 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: 0
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Ions/Tautomers related molecules


MMs03457733
PUBCHEM-ZINC05952384