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NIH-ZINC06498956

 MMsINC code: MMs02537972
Type: Ionized
Formula: C25H32N3O6+
SMILES:   O(CC)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]
c1C)C(OC)=O
InChI:   InChI=1/C25H31N3O6/c1-7-34-17-10-8-16(9-11-17)21-19(23(30)24(31)28(21)13-12-27(4)5)22(29)18-14(2)20(25(32)33-6)26-15(18)3/h8-11,21,26,30H,7,12-13H2,1-6H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.546 g/mol  logS: -3.56542  SlogP: 1.63514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712573  Sterimol/B1: 2.18827  Sterimol/B2: 3.94711  Sterimol/B3: 4.43492
  Sterimol/B4: 10.8502  Sterimol/L: 19.2116 
 
 Surface and Volume Properties
  Accessible surface: 793.331  Positive charged surface: 599.957  Negative charged surface: 193.374  Volume: 459.25
  Hydrophobic surface: 558.985  Hydrophilic surface: 234.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02537966
NIH-ZINC06498956