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ANALYTICONDISCOVERY-ZINC04222623

 MMsINC code: MMs00031096
Type: Neutral
Formula: C22H34N2O3
SMILES:   O(C)c1cc(c2c(CC(CC2)C(C(=O)N2CCN(CC2)CCO)C)c1C)C
InChI:   InChI=1/C22H34N2O3/c1-15-13-21(27-4)17(3)20-14-18(5-6-19(15)20)16(2)22(26)24-9-7-23(8-10-24)11-12-25/h13,16,18,25H,5-12,14H2,1-4H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -3.50146  SlogP: 2.18948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529077  Sterimol/B1: 3.395  Sterimol/B2: 4.27588  Sterimol/B3: 4.29781
  Sterimol/B4: 7.54074  Sterimol/L: 18.2349 
 
 Surface and Volume Properties
  Accessible surface: 667.29  Positive charged surface: 529.132  Negative charged surface: 138.157  Volume: 385.75
  Hydrophobic surface: 572.32  Hydrophilic surface: 94.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00031097
ANALYTICONDISCOVERY-ZINC04222623