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CHEMDIV-ZINC04920941

 MMsINC code: MMs00967724
Type: Ionized
Formula: C22H33N4O2+
SMILES:   o1nc(nc1CCC(=O)NCCC[NH+]1CC(CC(C1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H32N4O2/c1-16-5-7-19(8-6-16)22-24-21(28-25-22)10-9-20(27)23-11-4-12-26-14-17(2)13-18(3)15-26/h5-8,17-18H,4,9-15H2,1-3H3,(H,23,27)/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.98013  SlogP: 2.04469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309605  Sterimol/B1: 2.69274  Sterimol/B2: 3.28397  Sterimol/B3: 4.21614
  Sterimol/B4: 7.48014  Sterimol/L: 22.864 
 
 Surface and Volume Properties
  Accessible surface: 743.436  Positive charged surface: 538.813  Negative charged surface: 204.623  Volume: 404.875
  Hydrophobic surface: 593.503  Hydrophilic surface: 149.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00967723
CHEMDIV-ZINC04920941