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NCID-ZINC04773781

 MMsINC code: MMs02403485
Type: Ionized
Formula: C27H31N2O4+
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(NC(CCC[NH+](CC)CC)C)ccc3)c(O)c2c1cccc
2
InChI:   InChI=1/C27H30N2O4/c1-4-29(5-2)15-9-10-16(3)28-20-14-8-13-19-21(20)27(33)23-22(26(19)32)24(30)17-11-6-7-12-18(17)25(23)31/h6-8,11-14,16,28,30-31H,4-5,9-10,15H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.555 g/mol  logS: -6.09411  SlogP: 3.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114028  Sterimol/B1: 2.44616  Sterimol/B2: 5.6115  Sterimol/B3: 6.17557
  Sterimol/B4: 7.92644  Sterimol/L: 17.5698 
 
 Surface and Volume Properties
  Accessible surface: 745.023  Positive charged surface: 498.15  Negative charged surface: 236.297  Volume: 441.375
  Hydrophobic surface: 558.897  Hydrophilic surface: 186.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02403484
NCID-ZINC04773781