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IFLAB-ZINC02699172

 MMsINC code: MMs01995611
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1CCOc2c1cc1c(ncc(C(=O)c3ccc(OC)cc3)c1N1CCN(CC1)C)c2
InChI:   InChI=1/C24H25N3O4/c1-26-7-9-27(10-8-26)23-18-13-21-22(31-12-11-30-21)14-20(18)25-15-19(23)24(28)16-3-5-17(29-2)6-4-16/h3-6,13-15H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.32035  SlogP: 2.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16285  Sterimol/B1: 2.14498  Sterimol/B2: 3.41606  Sterimol/B3: 5.75699
  Sterimol/B4: 9.6694  Sterimol/L: 16.8328 
 
 Surface and Volume Properties
  Accessible surface: 657.305  Positive charged surface: 521.075  Negative charged surface: 132.778  Volume: 393.125
  Hydrophobic surface: 579.764  Hydrophilic surface: 77.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01995612
IFLAB-ZINC02699172