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CHEMDIV-ZINC05182582

 MMsINC code: MMs00994166
Type: Neutral
Formula: C23H26N2O3
SMILES:   o1c2c(c(C(=O)Nc3ccccc3)c1C)c(CN1CC(CCC1)C)c(O)cc2
InChI:   InChI=1/C23H26N2O3/c1-15-7-6-12-25(13-15)14-18-19(26)10-11-20-22(18)21(16(2)28-20)23(27)24-17-8-4-3-5-9-17/h3-5,8-11,15,26H,6-7,12-14H2,1-2H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.57901  SlogP: 5.19742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215289  Sterimol/B1: 2.12378  Sterimol/B2: 2.28136  Sterimol/B3: 6.08358
  Sterimol/B4: 10.7506  Sterimol/L: 14.5361 
 
 Surface and Volume Properties
  Accessible surface: 625.239  Positive charged surface: 411.411  Negative charged surface: 209.658  Volume: 375.375
  Hydrophobic surface: 527.681  Hydrophilic surface: 97.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00994167
CHEMDIV-ZINC05182582