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ASINEX-ZINC00905924

 MMsINC code: MMs00214908
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCn2ccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,19-20H,7,13-14H2/t19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.25528  SlogP: 3.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128655  Sterimol/B1: 2.52902  Sterimol/B2: 3.50962  Sterimol/B3: 5.82972
  Sterimol/B4: 9.95855  Sterimol/L: 17.2661 
 
 Surface and Volume Properties
  Accessible surface: 665.744  Positive charged surface: 391.053  Negative charged surface: 274.691  Volume: 375.5
  Hydrophobic surface: 535.068  Hydrophilic surface: 130.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00214909
ASINEX-ZINC00905924


MMs00214910
ASINEX-ZINC00905924


MMs00214911
ASINEX-ZINC00905924