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CHEMDIV-ZINC04879480

 MMsINC code: MMs00959988
Type: Ionized
Formula: C23H32N5O3+
SMILES:   O1CCN(CC1)c1nc2c(cc(NC(=O)CCC(=O)N3CC[NH+](CC3)C)cc2)c(c1)C
InChI:   InChI=1/C23H31N5O3/c1-17-15-21(27-11-13-31-14-12-27)25-20-4-3-18(16-19(17)20)24-22(29)5-6-23(30)28-9-7-26(2)8-10-28/h3-4,15-16H,5-14H2,1-2H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -3.03234  SlogP: 0.45542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137387  Sterimol/B1: 2.38084  Sterimol/B2: 3.30788  Sterimol/B3: 3.45063
  Sterimol/B4: 7.64839  Sterimol/L: 23.9086 
 
 Surface and Volume Properties
  Accessible surface: 756.708  Positive charged surface: 604.841  Negative charged surface: 146.337  Volume: 424.125
  Hydrophobic surface: 588.604  Hydrophilic surface: 168.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00959987
CHEMDIV-ZINC04879480