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COMGENEX-ZINC04606706

 MMsINC code: MMs01151586
Type: Neutral
Formula: C22H24N2O2
SMILES:   O=C1N(C(=O)C2C1C(NC2CC(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N2O2/c1-14(2)13-17-18-19(20(23-17)15-9-5-3-6-10-15)22(26)24(21(18)25)16-11-7-4-8-12-16/h3-12,14,17-20,23H,13H2,1-2H3/t17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.77319  SlogP: 3.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145597  Sterimol/B1: 3.16548  Sterimol/B2: 3.55606  Sterimol/B3: 5.26255
  Sterimol/B4: 8.63053  Sterimol/L: 15.5846 
 
 Surface and Volume Properties
  Accessible surface: 591.851  Positive charged surface: 361.485  Negative charged surface: 230.366  Volume: 348.75
  Hydrophobic surface: 489.599  Hydrophilic surface: 102.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.