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NCID-ZINC01640526

 MMsINC code: MMs02282536
Type: Neutral
Formula: C18H26N2O2
SMILES:   O1CCN(CC1)CC1N2CCC(CC2)C1(O)c1ccccc1
InChI:   InChI=1/C18H26N2O2/c21-18(15-4-2-1-3-5-15)16-6-8-20(9-7-16)17(18)14-19-10-12-22-13-11-19/h1-5,16-17,21H,6-14H2/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.02071  SlogP: 1.6121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246585  Sterimol/B1: 2.52108  Sterimol/B2: 3.77552  Sterimol/B3: 4.08661
  Sterimol/B4: 8.96325  Sterimol/L: 11.7899 
 
 Surface and Volume Properties
  Accessible surface: 512.383  Positive charged surface: 408.169  Negative charged surface: 104.214  Volume: 301.25
  Hydrophobic surface: 464.484  Hydrophilic surface: 47.899
 
 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


MMs02282537
NCID-ZINC01640526