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NCID-ZINC01700402

 MMsINC code: MMs02330156
Type: Neutral
Formula: C18H21NO
SMILES:   O(C)c1ccc(cc1)C1NCCCC1c1ccccc1
InChI:   InChI=1/C18H21NO/c1-20-16-11-9-15(10-12-16)18-17(8-5-13-19-18)14-6-3-2-4-7-14/h2-4,6-7,9-12,17-19H,5,8,13H2,1H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.43207  SlogP: 3.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178665  Sterimol/B1: 3.36493  Sterimol/B2: 3.90768  Sterimol/B3: 5.59143
  Sterimol/B4: 6.31662  Sterimol/L: 12.5358 
 
 Surface and Volume Properties
  Accessible surface: 485.391  Positive charged surface: 353.194  Negative charged surface: 132.197  Volume: 275.625
  Hydrophobic surface: 444.125  Hydrophilic surface: 41.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02330157
NCID-ZINC01700402