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IBS-ZINC04089687

 MMsINC code: MMs01880153
Type: Tautomer
Formula: C21H21N3
SMILES:   [nH]1c2c(CCN(CC)C2c2c3c([nH]c2)cccc3)c2c1cccc2
InChI:   InChI=1/C21H21N3/c1-2-24-12-11-16-14-7-4-6-10-19(14)23-20(16)21(24)17-13-22-18-9-5-3-8-15(17)18/h3-10,13,21-23H,2,11-12H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.42 g/mol  logS: -4.26803  SlogP: 4.71207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12616  Sterimol/B1: 2.10692  Sterimol/B2: 3.79639  Sterimol/B3: 3.92202
  Sterimol/B4: 9.71807  Sterimol/L: 14.048 
 
 Surface and Volume Properties
  Accessible surface: 558.593  Positive charged surface: 350.873  Negative charged surface: 200.033  Volume: 323.875
  Hydrophobic surface: 487.83  Hydrophilic surface: 70.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01880152
IBS-ZINC04089687