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CHEMDIV-ZINC06874810

 MMsINC code: MMs01050501
Type: Ionized
Formula: C24H32N3O4+
SMILES:   o1c(ccc1C[NH+]1CCOCC1)CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C24H31N3O4/c1-17(2)13-22(27-15-18-5-3-4-6-21(18)24(27)29)23(28)25-14-19-7-8-20(31-19)16-26-9-11-30-12-10-26/h3-8,17,22H,9-16H2,1-2H3,(H,25,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.09034  SlogP: 2.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106128  Sterimol/B1: 2.62022  Sterimol/B2: 4.65452  Sterimol/B3: 5.47123
  Sterimol/B4: 7.38028  Sterimol/L: 20.6024 
 
 Surface and Volume Properties
  Accessible surface: 754.913  Positive charged surface: 539.825  Negative charged surface: 215.088  Volume: 430.625
  Hydrophobic surface: 610.667  Hydrophilic surface: 144.246
 
 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:


MMs01050500
CHEMDIV-ZINC06874810