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IBS-ZINC02202027

 MMsINC code: MMs01800942
Type: Neutral
Formula: C27H31N2+
SMILES:   [nH+]1c2c(n(Cc3ccc(cc3)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C27H30N2/c1-19(2)17-22-13-15-24(16-14-22)21(4)27-28-25-7-5-6-8-26(25)29(27)18-23-11-9-20(3)10-12-23/h5-16,19,21H,17-18H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.559 g/mol  logS: -7.77212  SlogP: 6.42879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857848  Sterimol/B1: 2.55231  Sterimol/B2: 3.23788  Sterimol/B3: 4.54148
  Sterimol/B4: 10.0245  Sterimol/L: 18.7896 
 
 Surface and Volume Properties
  Accessible surface: 713.607  Positive charged surface: 467.618  Negative charged surface: 245.989  Volume: 425.375
  Hydrophobic surface: 631.624  Hydrophilic surface: 81.983
 
 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: 1
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Ions/Tautomers related molecules


MMs01800943
IBS-ZINC02202027