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NCID-ZINC01575104

MMsINC code: MMs02234032

Type: Neutral
Formula: C18H22N2O2
SMILES:   O1CCN(CC1)C(C(O)(c1ccccc1)c1ncccc1)C
InChI:   InChI=1/C18H22N2O2/c1-15(20-11-13-22-14-12-20)18(21,16-7-3-2-4-8-16)17-9-5-6-10-19-17/h2-10,15,21H,11-14H2,1H3/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.33516  SlogP: 2.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225763  Sterimol/B1: 2.08077  Sterimol/B2: 3.86819  Sterimol/B3: 3.87604
  Sterimol/B4: 8.9108  Sterimol/L: 13.374 
 
 Surface and Volume Properties
  Accessible surface: 515.693  Positive charged surface: 361.146  Negative charged surface: 154.547  Volume: 300.75
  Hydrophobic surface: 469.732  Hydrophilic surface: 45.961
 
 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


MMs02234033
NCID-ZINC01575104