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IBS-ZINC04674770

 MMsINC code: MMs01888360
Type: Neutral
Formula: C27H31N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C(C)C)=C(CCC(C)C)C(C)=C2C#N
InChI:   InChI=1/C27H30N4/c1-17(2)10-15-22-19(5)23(16-28)27-30-24-8-6-7-9-25(24)31(27)26(22)29-21-13-11-20(12-14-21)18(3)4/h6-9,11-14,17-18,29H,10,15H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.573 g/mol  logS: -8.65192  SlogP: 6.60638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166073  Sterimol/B1: 2.46439  Sterimol/B2: 6.10196  Sterimol/B3: 6.7386
  Sterimol/B4: 7.41668  Sterimol/L: 16.1925 
 
 Surface and Volume Properties
  Accessible surface: 726.065  Positive charged surface: 475.072  Negative charged surface: 250.993  Volume: 441.625
  Hydrophobic surface: 542.561  Hydrophilic surface: 183.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01888361
IBS-ZINC04674770