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CHEMDIV-ZINC06941060

 MMsINC code: MMs01066156
Type: Neutral
Formula: C24H27N3O3
SMILES:   o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C24H27N3O3/c1-17-4-10-21(11-5-17)29-16-22-18(2)30-23(25-22)19-6-8-20(9-7-19)24(28)27-14-12-26(3)13-15-27/h4-11H,12-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.73045  SlogP: 4.19144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451536  Sterimol/B1: 2.51475  Sterimol/B2: 3.83079  Sterimol/B3: 4.32669
  Sterimol/B4: 8.01087  Sterimol/L: 22.5172 
 
 Surface and Volume Properties
  Accessible surface: 735.524  Positive charged surface: 509.961  Negative charged surface: 225.563  Volume: 400.375
  Hydrophobic surface: 661.87  Hydrophilic surface: 73.654
 
 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


MMs01066157
CHEMDIV-ZINC06941060