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COMGENEX-ZINC06713160

 MMsINC code: MMs01192286
Type: Neutral
Formula: C26H32FN3O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCN1CCCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H32FN3O/c1-2-30-19-24(22-8-4-5-9-25(22)30)23(20-10-12-21(27)13-11-20)18-26(31)28-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,2-3,6-7,14-18H2,1H3,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.56 g/mol  logS: -4.575  SlogP: 5.1908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100017  Sterimol/B1: 2.23624  Sterimol/B2: 2.34706  Sterimol/B3: 8.2346
  Sterimol/B4: 9.4255  Sterimol/L: 19.5562 
 
 Surface and Volume Properties
  Accessible surface: 758.66  Positive charged surface: 523.8  Negative charged surface: 229.75  Volume: 429.375
  Hydrophobic surface: 696.299  Hydrophilic surface: 62.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01192287
COMGENEX-ZINC06713160