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CHEMDIV-ZINC06799620

 MMsINC code: MMs01028088
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC[NH+](Cc1ccccc1)C(C)C
InChI:   InChI=1/C22H29N5O2/c1-17(2)25(15-19-9-5-4-6-10-19)13-8-12-23-21(28)16-27-22(29)20-11-7-14-26(20)18(3)24-27/h4-7,9-11,14,17H,8,12-13,15-16H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -3.33553  SlogP: 1.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668844  Sterimol/B1: 3.64554  Sterimol/B2: 4.31585  Sterimol/B3: 4.47737
  Sterimol/B4: 8.03124  Sterimol/L: 17.2132 
 
 Surface and Volume Properties
  Accessible surface: 725.734  Positive charged surface: 462.725  Negative charged surface: 263.009  Volume: 406.375
  Hydrophobic surface: 560.468  Hydrophilic surface: 165.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01028087
CHEMDIV-ZINC06799620