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CHEMBRIDGE-ZINC04842763

 MMsINC code: MMs00800124
Type: Neutral
Formula: C19H29NO2
SMILES:   O(CCCCN1CC(CC(C1)C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H29NO2/c1-15-11-16(2)14-20(13-15)9-4-5-10-22-19-8-6-7-18(12-19)17(3)21/h6-8,12,15-16H,4-5,9-11,13-14H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -3.20665  SlogP: 4.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375648  Sterimol/B1: 2.13073  Sterimol/B2: 2.54288  Sterimol/B3: 4.79846
  Sterimol/B4: 6.61288  Sterimol/L: 19.5934 
 
 Surface and Volume Properties
  Accessible surface: 616.966  Positive charged surface: 445.482  Negative charged surface: 171.484  Volume: 328.75
  Hydrophobic surface: 528.776  Hydrophilic surface: 88.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00800125
CHEMBRIDGE-ZINC04842763