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IBS-ZINC02157368

 MMsINC code: MMs01797036
Type: Tautomer
Formula: C24H21N3
SMILES:   [nH]1c2c(CCNC2c2cc3c4c(n(c3cc2)C)cccc4)c2c1cccc2
InChI:   InChI=1/C24H21N3/c1-27-21-9-5-3-7-17(21)19-14-15(10-11-22(19)27)23-24-18(12-13-25-23)16-6-2-4-8-20(16)26-24/h2-11,14,23,25-26H,12-13H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.453 g/mol  logS: -5.55056  SlogP: 5.50257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136844  Sterimol/B1: 2.15443  Sterimol/B2: 4.67897  Sterimol/B3: 6.49343
  Sterimol/B4: 7.13102  Sterimol/L: 16.8125 
 
 Surface and Volume Properties
  Accessible surface: 615.294  Positive charged surface: 391.811  Negative charged surface: 206.71  Volume: 354.75
  Hydrophobic surface: 579.267  Hydrophilic surface: 36.027
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01797035
IBS-ZINC02157368