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AURORAFEINCHEMIE-ZINC04028103

 MMsINC code: MMs00462596
Type: Neutral
Formula: C19H27NO2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)CCc1ccccc1
InChI:   InChI=1/C19H27NO2/c21-19(12-11-16-7-2-1-3-8-16)22-15-17-9-6-14-20-13-5-4-10-18(17)20/h1-3,7-8,17-18H,4-6,9-15H2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.43 g/mol  logS: -2.99075  SlogP: 3.42687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526301  Sterimol/B1: 3.40987  Sterimol/B2: 3.65279  Sterimol/B3: 4.70657
  Sterimol/B4: 4.92631  Sterimol/L: 17.945 
 
 Surface and Volume Properties
  Accessible surface: 586.771  Positive charged surface: 426.656  Negative charged surface: 160.115  Volume: 316.375
  Hydrophobic surface: 553.281  Hydrophilic surface: 33.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00462597
AURORAFEINCHEMIE-ZINC04028103