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CHEMBRIDGE-ZINC04872440

 MMsINC code: MMs00808027
Type: Neutral
Formula: C25H30N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H30N2O3/c1-25(2,3)21-8-4-19(5-9-21)7-11-24(28)27-14-12-26(13-15-27)17-20-6-10-22-23(16-20)30-18-29-22/h4-11,16H,12-15,17-18H2,1-3H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.72015  SlogP: 4.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267383  Sterimol/B1: 2.45087  Sterimol/B2: 3.98767  Sterimol/B3: 4.75915
  Sterimol/B4: 4.9611  Sterimol/L: 22.9132 
 
 Surface and Volume Properties
  Accessible surface: 720.814  Positive charged surface: 493.999  Negative charged surface: 226.815  Volume: 410
  Hydrophobic surface: 573.328  Hydrophilic surface: 147.486
 
 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


MMs00808028
CHEMBRIDGE-ZINC04872440