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CHEMBLOCK-ZINC00062725

 MMsINC code: MMs00492646
Type: Neutral
Formula: C20H22N2O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)C)C1CC1c1ccccc1
InChI:   InChI=1/C20H22N2O/c1-14(2)16-10-8-15(9-11-16)13-21-22-20(23)19-12-18(19)17-6-4-3-5-7-17/h3-11,13-14,18-19H,12H2,1-2H3,(H,22,23)/b21-13+/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -5.08563  SlogP: 4.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335781  Sterimol/B1: 2.81673  Sterimol/B2: 3.80606  Sterimol/B3: 4.63104
  Sterimol/B4: 4.75602  Sterimol/L: 20.3971 
 
 Surface and Volume Properties
  Accessible surface: 622.442  Positive charged surface: 377.329  Negative charged surface: 245.112  Volume: 325.125
  Hydrophobic surface: 483.094  Hydrophilic surface: 139.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.