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CHEMDIV-ZINC05182505

 MMsINC code: MMs00994106
Type: Neutral
Formula: C23H26N2O3
SMILES:   o1c2c(c(C(=O)Nc3ccccc3C)c1C)c(CN1CCCCC1)c(O)cc2
InChI:   InChI=1/C23H26N2O3/c1-15-8-4-5-9-18(15)24-23(27)21-16(2)28-20-11-10-19(26)17(22(20)21)14-25-12-6-3-7-13-25/h4-5,8-11,26H,3,6-7,12-14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.53771  SlogP: 5.25984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31514  Sterimol/B1: 2.11286  Sterimol/B2: 5.23136  Sterimol/B3: 6.80772
  Sterimol/B4: 7.23095  Sterimol/L: 13.956 
 
 Surface and Volume Properties
  Accessible surface: 625.098  Positive charged surface: 404.433  Negative charged surface: 218.072  Volume: 374.875
  Hydrophobic surface: 563.488  Hydrophilic surface: 61.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00994107
CHEMDIV-ZINC05182505