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PUBCHEM-ZINC04119038

 MMsINC code: MMs03092819
Type: Neutral
Formula: C24H29N3O2
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccc(OCCCC)cc1
InChI:   InChI=1/C24H29N3O2/c1-4-7-14-28-19-11-8-17(9-12-19)23-20-13-10-18(27(5-2)6-3)15-22(20)29-24(26)21(23)16-25/h8-13,15,23H,4-7,14,26H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.96386  SlogP: 4.92988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107985  Sterimol/B1: 3.21349  Sterimol/B2: 3.64127  Sterimol/B3: 5.63808
  Sterimol/B4: 10.0313  Sterimol/L: 18.948 
 
 Surface and Volume Properties
  Accessible surface: 719.376  Positive charged surface: 486.166  Negative charged surface: 233.21  Volume: 404.125
  Hydrophobic surface: 509.969  Hydrophilic surface: 209.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.