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CHEMDIV-ZINC06941068

 MMsINC code: MMs01066159
Type: Neutral
Formula: C25H29N3O3
SMILES:   o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C25H29N3O3/c1-4-27-13-15-28(16-14-27)25(29)21-9-7-20(8-10-21)24-26-23(19(3)31-24)17-30-22-11-5-18(2)6-12-22/h5-12H,4,13-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.05766  SlogP: 4.58154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330202  Sterimol/B1: 2.18225  Sterimol/B2: 3.27232  Sterimol/B3: 4.3026
  Sterimol/B4: 9.80449  Sterimol/L: 21.7417 
 
 Surface and Volume Properties
  Accessible surface: 769.613  Positive charged surface: 517.576  Negative charged surface: 252.037  Volume: 416.75
  Hydrophobic surface: 674.394  Hydrophilic surface: 95.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01066160
CHEMDIV-ZINC06941068