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CHEMDIV-ZINC01771010

 MMsINC code: MMs00867838
Type: Neutral
Formula: C22H27NO3
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN(CCCC)CCCC
InChI:   InChI=1/C22H27NO3/c1-3-5-13-23(14-6-4-2)15-19-20(24)12-11-17-16-9-7-8-10-18(16)22(25)26-21(17)19/h7-12,24H,3-6,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -6.28946  SlogP: 5.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19312  Sterimol/B1: 2.23914  Sterimol/B2: 4.6098  Sterimol/B3: 4.99267
  Sterimol/B4: 10.2383  Sterimol/L: 15.0141 
 
 Surface and Volume Properties
  Accessible surface: 637.117  Positive charged surface: 424.892  Negative charged surface: 201.984  Volume: 361.375
  Hydrophobic surface: 507.599  Hydrophilic surface: 129.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00867839
CHEMDIV-ZINC01771010