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NIH-ZINC04040062

 MMsINC code: MMs02528569
Type: Ionized
Formula: C25H32N3O7+
SMILES:   O(C)c1c(cccc1OC)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH
]c1C)C(OC)=O
InChI:   InChI=1/C25H31N3O7/c1-13-17(14(2)26-19(13)25(32)35-7)21(29)18-20(15-9-8-10-16(33-5)23(15)34-6)28(12-11-27(3)4)24(31)22(18)30/h8-10,18,20,26H,11-12H2,1-7H3/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.545 g/mol  logS: -3.18693  SlogP: 0.62684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140849  Sterimol/B1: 3.32773  Sterimol/B2: 6.55703  Sterimol/B3: 6.78361
  Sterimol/B4: 6.81819  Sterimol/L: 19.6552 
 
 Surface and Volume Properties
  Accessible surface: 777.247  Positive charged surface: 596.223  Negative charged surface: 181.024  Volume: 470
  Hydrophobic surface: 564.21  Hydrophilic surface: 213.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02528562
NIH-ZINC04040062