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KEYORGANICS-ZINC01394076

MMsINC code: MMs02101868

Type: Neutral
Formula: C21H24N2O2
SMILES:   O1CCN(CC1)CC1C(N(C1=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H24N2O2/c1-16-7-9-18(10-8-16)23-20(17-5-3-2-4-6-17)19(21(23)24)15-22-11-13-25-14-12-22/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.81749  SlogP: 3.12682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104137  Sterimol/B1: 3.21135  Sterimol/B2: 3.70059  Sterimol/B3: 4.10946
  Sterimol/B4: 7.71118  Sterimol/L: 16.4147 
 
 Surface and Volume Properties
  Accessible surface: 607.45  Positive charged surface: 393.777  Negative charged surface: 190.316  Volume: 341.75
  Hydrophobic surface: 558.15  Hydrophilic surface: 49.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02101869
KEYORGANICS-ZINC01394076