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ASINEX-ZINC00038105

 MMsINC code: MMs00062100
Type: Neutral
Formula: C21H24N2O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc2c(cc1)cccc2)C1CCCCC1
InChI:   InChI=1/C21H24N2O2/c24-20-13-17(14-23(20)19-8-2-1-3-9-19)21(25)22-18-11-10-15-6-4-5-7-16(15)12-18/h4-7,10-12,17,19H,1-3,8-9,13-14H2,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.78981  SlogP: 3.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333223  Sterimol/B1: 3.13595  Sterimol/B2: 3.42351  Sterimol/B3: 3.82729
  Sterimol/B4: 6.49939  Sterimol/L: 18.5893 
 
 Surface and Volume Properties
  Accessible surface: 607.557  Positive charged surface: 396.996  Negative charged surface: 199.078  Volume: 336.5
  Hydrophobic surface: 550.407  Hydrophilic surface: 57.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.