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IBS-ZINC02268636

 MMsINC code: MMs01819522
Type: Neutral
Formula: C25H22N3+
SMILES:   [nH+]1c2c(n(C(C)C)c1\N=C\c1c3c(cc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C25H21N3/c1-17(2)28-24-14-8-7-13-23(24)27-25(28)26-16-22-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)22/h3-17H,1-2H3/p+1/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.472 g/mol  logS: -8.61086  SlogP: 6.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149122  Sterimol/B1: 2.43647  Sterimol/B2: 5.66671  Sterimol/B3: 6.56757
  Sterimol/B4: 7.20011  Sterimol/L: 16.1929 
 
 Surface and Volume Properties
  Accessible surface: 640.73  Positive charged surface: 369.822  Negative charged surface: 251.191  Volume: 377
  Hydrophobic surface: 571.737  Hydrophilic surface: 68.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01819523
IBS-ZINC02268636