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OTAVA-ZINC05010559

 MMsINC code: MMs02586818
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O1C(C[NH+](CC1C)Cc1c2c(oc(C)c2C(=O)Nc2ccc(cc2C)C)ccc1O)C
InChI:   InChI=1/C25H30N2O4/c1-14-6-7-20(15(2)10-14)26-25(29)23-18(5)31-22-9-8-21(28)19(24(22)23)13-27-11-16(3)30-17(4)12-27/h6-10,16-17,28H,11-13H2,1-5H3,(H,26,29)/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -6.17899  SlogP: 3.77446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134357  Sterimol/B1: 3.52824  Sterimol/B2: 4.91281  Sterimol/B3: 5.35461
  Sterimol/B4: 7.92536  Sterimol/L: 16.0249 
 
 Surface and Volume Properties
  Accessible surface: 681.596  Positive charged surface: 455.715  Negative charged surface: 223.022  Volume: 422.75
  Hydrophobic surface: 569.774  Hydrophilic surface: 111.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02586817
OTAVA-ZINC05010559