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CHEMDIV-ZINC06916090

 MMsINC code: MMs01061327
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NCCC(C)C)Cc1ccc(NC(=O)N2CCCCc3c2cccc3)cc1
InChI:   InChI=1/C24H31N3O2/c1-18(2)14-15-25-23(28)17-19-10-12-21(13-11-19)26-24(29)27-16-6-5-8-20-7-3-4-9-22(20)27/h3-4,7,9-13,18H,5-6,8,14-17H2,1-2H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.50049  SlogP: 4.76614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338188  Sterimol/B1: 3.71951  Sterimol/B2: 3.94604  Sterimol/B3: 3.95936
  Sterimol/B4: 6.14271  Sterimol/L: 21.6523 
 
 Surface and Volume Properties
  Accessible surface: 726.577  Positive charged surface: 503.796  Negative charged surface: 222.78  Volume: 403.75
  Hydrophobic surface: 621.255  Hydrophilic surface: 105.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.