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IBS-ZINC05248952

 MMsINC code: MMs01934779
Type: Neutral
Formula: C24H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C(C)C)=CC(CCC)=C2C#N
InChI:   InChI=1/C24H24N4/c1-4-7-18-14-23(26-19-12-10-17(11-13-19)16(2)3)28-22-9-6-5-8-21(22)27-24(28)20(18)15-25/h5-6,8-14,16,26H,4,7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -7.60453  SlogP: 5.58018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611782  Sterimol/B1: 2.03094  Sterimol/B2: 3.39751  Sterimol/B3: 4.11405
  Sterimol/B4: 12.8565  Sterimol/L: 16.4211 
 
 Surface and Volume Properties
  Accessible surface: 680.548  Positive charged surface: 435.956  Negative charged surface: 244.591  Volume: 386.875
  Hydrophobic surface: 502.132  Hydrophilic surface: 178.416
 
 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


MMs01934780
IBS-ZINC05248952