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ENAMINE-ZINC03278309

 MMsINC code: MMs01346509
Type: Neutral
Formula: C29H28N5O3+
SMILES:   O=C1N(CC(=O)Nc2ccccc2Cc2ccccc2)C(=O)N(c2[nH+]cn(c12)CC)Cc1cc
ccc1
InChI:   InChI=1/C29H27N5O3/c1-2-32-20-30-27-26(32)28(36)34(29(37)33(27)18-22-13-7-4-8-14-22)19-25(35)31-24-16-10-9-15-23(24)17-21-11-5-3-6-12-21/h3-16,20H,2,17-19H2,1H3,(H,31,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.575 g/mol  logS: -6.55841  SlogP: 4.66677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111251  Sterimol/B1: 2.23423  Sterimol/B2: 3.36234  Sterimol/B3: 5.72012
  Sterimol/B4: 10.6926  Sterimol/L: 18.0081 
 
 Surface and Volume Properties
  Accessible surface: 799.808  Positive charged surface: 515.389  Negative charged surface: 284.419  Volume: 482.875
  Hydrophobic surface: 647.728  Hydrophilic surface: 152.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules


MMs01346510
ENAMINE-ZINC03278309