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CHEMDIV-ZINC06819532

 MMsINC code: MMs01043062
Type: Ionized
Formula: C23H33N4O2+
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCC[NH+]2CCCCC2CC)-c2cc(ccc12)C
InChI:   InChI=1/C23H32N4O2/c1-3-19-7-4-5-11-26(19)12-6-10-24-22(28)15-27-23-18(14-25-27)16-29-21-9-8-17(2)13-20(21)23/h8-9,13-14,19H,3-7,10-12,15-16H2,1-2H3,(H,24,28)/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=55.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -4.28778  SlogP: 2.63742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407899  Sterimol/B1: 3.12601  Sterimol/B2: 3.34125  Sterimol/B3: 4.42025
  Sterimol/B4: 8.18291  Sterimol/L: 19.4466 
 
 Surface and Volume Properties
  Accessible surface: 713.902  Positive charged surface: 540.919  Negative charged surface: 172.983  Volume: 410.75
  Hydrophobic surface: 611.712  Hydrophilic surface: 102.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01043061
CHEMDIV-ZINC06819532