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ASINEX-ZINC02095086

MMsINC code: MMs00263734

Type: Ionized
Formula: C26H24N3O2-
SMILES:   O=C([O-])C(NC1=NC(Cc2c1ccc1c2cccc1)(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H25N3O2/c1-26(2)14-21-18-8-4-3-7-16(18)11-12-20(21)24(29-26)28-23(25(30)31)13-17-15-27-22-10-6-5-9-19(17)22/h3-12,15,23,27H,13-14H2,1-2H3,(H,28,29)(H,30,31)/p-1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -6.71751  SlogP: 3.35314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35567  Sterimol/B1: 2.76387  Sterimol/B2: 4.84253  Sterimol/B3: 6.14972
  Sterimol/B4: 8.44169  Sterimol/L: 14.8739 
 
 Surface and Volume Properties
  Accessible surface: 631.045  Positive charged surface: 367.478  Negative charged surface: 250.014  Volume: 407.375
  Hydrophobic surface: 478.567  Hydrophilic surface: 152.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1

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MMs00263733
ASINEX-ZINC02095086