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IBS-ZINC05180203

 MMsINC code: MMs01927935
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O=C1C(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/h6-10,17,19,24H,11-12H2,1-5H3/p+1/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -3.08617  SlogP: 0.60964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134414  Sterimol/B1: 2.37417  Sterimol/B2: 4.76488  Sterimol/B3: 6.05792
  Sterimol/B4: 6.33074  Sterimol/L: 18.4661 
 
 Surface and Volume Properties
  Accessible surface: 683.178  Positive charged surface: 492.828  Negative charged surface: 190.351  Volume: 416.875
  Hydrophobic surface: 466.229  Hydrophilic surface: 216.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01927929
IBS-ZINC05180203