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ASINEX-ZINC04133341

 MMsINC code: MMs00309044
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1Nc2c(C=C1CN(CCCO)C(=O)Nc1ccccc1)cc(cc2)C
InChI:   InChI=1/C21H23N3O3/c1-15-8-9-19-16(12-15)13-17(20(26)23-19)14-24(10-5-11-25)21(27)22-18-6-3-2-4-7-18/h2-4,6-9,12-13,25H,5,10-11,14H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.42959  SlogP: 3.24702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896322  Sterimol/B1: 3.90661  Sterimol/B2: 3.91777  Sterimol/B3: 5.05365
  Sterimol/B4: 8.16296  Sterimol/L: 15.4541 
 
 Surface and Volume Properties
  Accessible surface: 653.345  Positive charged surface: 417.916  Negative charged surface: 235.429  Volume: 355.625
  Hydrophobic surface: 516.994  Hydrophilic surface: 136.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.