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CHEMDIV-ZINC02917077

 MMsINC code: MMs00890657
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NC(CCc1ccccc1)C)C=CC=C2
InChI:   InChI=1/C22H22N4O2/c1-15(11-12-16-8-4-3-5-9-16)23-21(27)18-14-17-20(25(18)2)24-19-10-6-7-13-26(19)22(17)28/h3-10,13-15H,11-12H2,1-2H3,(H,23,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.31858  SlogP: 3.70467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479208  Sterimol/B1: 2.2605  Sterimol/B2: 2.42645  Sterimol/B3: 5.3856
  Sterimol/B4: 8.57304  Sterimol/L: 19.3412 
 
 Surface and Volume Properties
  Accessible surface: 661.797  Positive charged surface: 390.852  Negative charged surface: 270.946  Volume: 366.125
  Hydrophobic surface: 554.085  Hydrophilic surface: 107.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.