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CHEMDIV-ZINC03634442

 MMsINC code: MMs00912441
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC(C)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-18(2)31-20-9-7-19(8-10-20)24-17-22(21-5-3-4-6-23(21)27-24)25(29)26-11-12-28-13-15-30-16-14-28/h3-10,17-18H,11-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.4089  SlogP: 3.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275419  Sterimol/B1: 2.47239  Sterimol/B2: 2.53354  Sterimol/B3: 4.12607
  Sterimol/B4: 12.9564  Sterimol/L: 18.3863 
 
 Surface and Volume Properties
  Accessible surface: 754.173  Positive charged surface: 515.684  Negative charged surface: 226.285  Volume: 417.25
  Hydrophobic surface: 636.333  Hydrophilic surface: 117.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00912442
CHEMDIV-ZINC03634442