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ASINEX-ZINC00754679

 MMsINC code: MMs00157052
Type: Neutral
Formula: C24H29N5O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(=O)Nc1cc(nc2c1cccc2)N(C)C
InChI:   InChI=1/C24H29N5O2/c1-27(2)23-16-20(18-8-4-5-9-19(18)25-23)26-24(30)17-28-12-14-29(15-13-28)21-10-6-7-11-22(21)31-3/h4-11,16H,12-15,17H2,1-3H3,(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.23304  SlogP: 3.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495374  Sterimol/B1: 2.45433  Sterimol/B2: 4.01829  Sterimol/B3: 4.40384
  Sterimol/B4: 9.40927  Sterimol/L: 19.1331 
 
 Surface and Volume Properties
  Accessible surface: 739.962  Positive charged surface: 576.556  Negative charged surface: 158.157  Volume: 416.375
  Hydrophobic surface: 675.064  Hydrophilic surface: 64.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00157053
ASINEX-ZINC00754679