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ASINEX-ZINC00724103

 MMsINC code: MMs00153528
Type: Neutral
Formula: C25H25N3O3
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O3/c1-17-4-8-19(9-5-17)22-21(23(29)20-10-6-18(2)7-11-20)24(30)25(31)28(22)14-3-13-27-15-12-26-16-27/h4-12,15-16,22,30H,3,13-14H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.30478  SlogP: 4.53044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116036  Sterimol/B1: 2.10679  Sterimol/B2: 4.28626  Sterimol/B3: 4.40864
  Sterimol/B4: 9.73211  Sterimol/L: 19.0099 
 
 Surface and Volume Properties
  Accessible surface: 696.256  Positive charged surface: 450.048  Negative charged surface: 246.208  Volume: 410
  Hydrophobic surface: 552.73  Hydrophilic surface: 143.526
 
 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


MMs00153529
ASINEX-ZINC00724103


MMs00153530
ASINEX-ZINC00724103


MMs00153531
ASINEX-ZINC00724103