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NCID-ZINC01662978

 MMsINC code: MMs02299577
Type: Ionized
Formula: C27H31N4O4+
SMILES:   O1CC[NH+](CC1)Cc1n(c2c(cc(O)c3nc(C)c(nc23)C)c1C(OCC)=O)Cc1cc
ccc1
InChI:   InChI=1/C27H30N4O4/c1-4-35-27(33)23-20-14-22(32)24-25(29-18(3)17(2)28-24)26(20)31(15-19-8-6-5-7-9-19)21(23)16-30-10-12-34-13-11-30/h5-9,14,32H,4,10-13,15-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -3.90112  SlogP: 3.07984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123222  Sterimol/B1: 2.31996  Sterimol/B2: 3.45451  Sterimol/B3: 4.81233
  Sterimol/B4: 12.4383  Sterimol/L: 15.5173 
 
 Surface and Volume Properties
  Accessible surface: 708.652  Positive charged surface: 519.784  Negative charged surface: 183.514  Volume: 463.875
  Hydrophobic surface: 574.632  Hydrophilic surface: 134.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02299576
NCID-ZINC01662978