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CHEMDIV-ZINC01254955

 MMsINC code: MMs00864917
Type: Ionized
Formula: C25H28N3O3+
SMILES:   O1C=C(C(=O)c2c1c(C[NH+]1CCC(CC1)C)c(O)c(c2)CC)c1[nH]c2c(n1)c
ccc2
InChI:   InChI=1/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.94097  SlogP: 3.52827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439206  Sterimol/B1: 2.5078  Sterimol/B2: 3.14661  Sterimol/B3: 4.74734
  Sterimol/B4: 9.23534  Sterimol/L: 20.7372 
 
 Surface and Volume Properties
  Accessible surface: 700.352  Positive charged surface: 484.056  Negative charged surface: 216.296  Volume: 410.125
  Hydrophobic surface: 571.258  Hydrophilic surface: 129.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00864916
CHEMDIV-ZINC01254955