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NCID-ZINC04692051

MMsINC code: MMs02393684

Type: Neutral
Formula: C21H25NO2
SMILES:   O1N(C2CC(OC(c3ccccc3)c3ccccc3)CC1CC2)C
InChI:   InChI=1/C21H25NO2/c1-22-18-12-13-19(24-22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.28925  SlogP: 4.4449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201752  Sterimol/B1: 2.98848  Sterimol/B2: 4.20971  Sterimol/B3: 4.78374
  Sterimol/B4: 7.23998  Sterimol/L: 13.9716 
 
 Surface and Volume Properties
  Accessible surface: 568.825  Positive charged surface: 384.86  Negative charged surface: 183.965  Volume: 332
  Hydrophobic surface: 560.926  Hydrophilic surface: 7.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.