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PUBCHEM-ZINC03423451

 MMsINC code: MMs03013615
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC(O)CNCCc1ncccc1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-25(2,20-8-4-3-5-9-20)21-11-13-24(14-12-21)29-19-23(28)18-26-17-15-22-10-6-7-16-27-22/h3-14,16,23,26,28H,15,17-19H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.87063  SlogP: 3.97947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041669  Sterimol/B1: 3.35266  Sterimol/B2: 4.24955  Sterimol/B3: 4.31193
  Sterimol/B4: 7.38582  Sterimol/L: 21.3249 
 
 Surface and Volume Properties
  Accessible surface: 737.372  Positive charged surface: 498.854  Negative charged surface: 238.518  Volume: 410.75
  Hydrophobic surface: 633.967  Hydrophilic surface: 103.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03013616
PUBCHEM-ZINC03423451