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IBS-ZINC05180203

 MMsINC code: MMs01927934
Type: Ionized
Formula: C23H28N3O5+
SMILES:   OC1=C(C(=O)c2c(C)c([nH]c2C)C(OC)=O)C(N(CC[NH+](C)C)C1=O)c1cc
ccc1
InChI:   InChI=1/C23H27N3O5/c1-13-16(14(2)24-18(13)23(30)31-5)20(27)17-19(15-9-7-6-8-10-15)26(12-11-25(3)4)22(29)21(17)28/h6-10,19,24,28H,11-12H2,1-5H3/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -3.18783  SlogP: 1.23644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067817  Sterimol/B1: 3.07625  Sterimol/B2: 4.14805  Sterimol/B3: 4.70228
  Sterimol/B4: 6.80852  Sterimol/L: 19.5805 
 
 Surface and Volume Properties
  Accessible surface: 708.847  Positive charged surface: 525.019  Negative charged surface: 183.828  Volume: 418.375
  Hydrophobic surface: 502.95  Hydrophilic surface: 205.897
 
 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:


MMs01927929
IBS-ZINC05180203