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ASINEX-ZINC00847059

 MMsINC code: MMs00190690
Type: Neutral
Formula: C24H23N3O3
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O3/c1-17-8-10-18(11-9-17)21-20(22(28)19-6-3-2-4-7-19)23(29)24(30)27(21)14-5-13-26-15-12-25-16-26/h2-4,6-12,15-16,21,29H,5,13-14H2,1H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.83086  SlogP: 4.22202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236801  Sterimol/B1: 2.13547  Sterimol/B2: 2.96035  Sterimol/B3: 7.329
  Sterimol/B4: 11.5248  Sterimol/L: 15.7407 
 
 Surface and Volume Properties
  Accessible surface: 694.177  Positive charged surface: 431.624  Negative charged surface: 262.552  Volume: 392.125
  Hydrophobic surface: 551.235  Hydrophilic surface: 142.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00190693
ASINEX-ZINC00847059


MMs00190691
ASINEX-ZINC00847059


MMs00190692
ASINEX-ZINC00847059