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CHEMDIV-ZINC06857986

MMsINC code: MMs01047574

Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1ccccc1CNC(=O)CCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C21H24N2O2/c1-3-23-15-17(18-9-5-6-10-19(18)23)12-13-21(24)22-14-16-8-4-7-11-20(16)25-2/h4-11,15H,3,12-14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.8038  SlogP: 4.45157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545847  Sterimol/B1: 3.10934  Sterimol/B2: 3.65732  Sterimol/B3: 4.08163
  Sterimol/B4: 7.8801  Sterimol/L: 17.7915 
 
 Surface and Volume Properties
  Accessible surface: 648.367  Positive charged surface: 444.82  Negative charged surface: 199.823  Volume: 348.125
  Hydrophobic surface: 563.511  Hydrophilic surface: 84.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.