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IBS-ZINC02202076

 MMsINC code: MMs01800962
Type: Neutral
Formula: C30H31N2+
SMILES:   [nH+]1c2c(n(Cc3c4c(ccc3)cccc4)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C30H30N2/c1-21(2)19-23-15-17-24(18-16-23)22(3)30-31-28-13-6-7-14-29(28)32(30)20-26-11-8-10-25-9-4-5-12-27(25)26/h4-18,21-22H,19-20H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3835 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: 0.080118  Sterimol/B1: 4.40098  Sterimol/B2: 5.00176  Sterimol/B3: 5.58119
  Sterimol/B4: 6.1861  Sterimol/L: 20.2938 
 
 Surface and Volume Properties
  Accessible surface: 743.651  Positive charged surface: 462.581  Negative charged surface: 272.471  Volume: 453.25
  Hydrophobic surface: 670.866  Hydrophilic surface: 72.785
 
 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


MMs01800963
IBS-ZINC02202076