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IBS-ZINC02203573

 MMsINC code: MMs01801546
Type: Neutral
Formula: C30H31N2+
SMILES:   [nH+]1c2c(n(Cc3cc4c(cc3)cccc4)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C30H30N2/c1-21(2)18-23-12-15-25(16-13-23)22(3)30-31-28-10-6-7-11-29(28)32(30)20-24-14-17-26-8-4-5-9-27(26)19-24/h4-17,19,21-22H,18,20H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.592 g/mol  logS: -9.17608  SlogP: 7.27357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840875  Sterimol/B1: 3.4154  Sterimol/B2: 3.84914  Sterimol/B3: 4.52737
  Sterimol/B4: 9.87284  Sterimol/L: 19.2729 
 
 Surface and Volume Properties
  Accessible surface: 750.322  Positive charged surface: 467.22  Negative charged surface: 276.713  Volume: 455.25
  Hydrophobic surface: 668.649  Hydrophilic surface: 81.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01801547
IBS-ZINC02203573