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ENAMINE-ZINC03213990

 MMsINC code: MMs01308676
Type: Neutral
Formula: C28H31N4O3+
SMILES:   O(C(=O)c1ccc(N\2Cc3c(cccc3)/C/2=N/C(=O)Nc2ccccc2)cc1)CC[NH+]
(CC)CC
InChI:   InChI=1/C28H30N4O3/c1-3-31(4-2)18-19-35-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(34)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,34)/p+1/b30-26-

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Potential Energy
Epot(MMFF94)=89.9972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.581 g/mol  logS: -6.42809  SlogP: 4.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118288  Sterimol/B1: 3.48624  Sterimol/B2: 4.2308  Sterimol/B3: 5.6471
  Sterimol/B4: 8.26175  Sterimol/L: 19.0279 
 
 Surface and Volume Properties
  Accessible surface: 746.44  Positive charged surface: 497.095  Negative charged surface: 249.344  Volume: 476.125
  Hydrophobic surface: 603.256  Hydrophilic surface: 143.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01308677
ENAMINE-ZINC03213990