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IBS-ZINC05455769

 MMsINC code: MMs01949898
Type: Neutral
Formula: C27H28N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N1CCN(CC1)c1ccc(cc1)C)=C(CC=C)C(C)=C2C
#N
InChI:   InChI=1/C27H27N5/c1-4-7-22-20(3)23(18-28)26-29-24-8-5-6-9-25(24)32(26)27(22)31-16-14-30(15-17-31)21-12-10-19(2)11-13-21/h4-6,8-13H,1,7,14-17H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.556 g/mol  logS: -6.73597  SlogP: 4.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732021  Sterimol/B1: 3.56846  Sterimol/B2: 3.79847  Sterimol/B3: 7.182
  Sterimol/B4: 7.3547  Sterimol/L: 19.0961 
 
 Surface and Volume Properties
  Accessible surface: 705.996  Positive charged surface: 448.878  Negative charged surface: 257.118  Volume: 435.5
  Hydrophobic surface: 542.799  Hydrophilic surface: 163.197
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01949899
IBS-ZINC05455769