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CHEMSTAR-ZINC02292489

 MMsINC code: MMs01080828
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1cc(ccc1OC)CCNCC(=O)Nc1cc(nc2c1cccc2)N(C)C
InChI:   InChI=1/C23H28N4O3/c1-27(2)22-14-19(17-7-5-6-8-18(17)25-22)26-23(28)15-24-12-11-16-9-10-20(29-3)21(13-16)30-4/h5-10,13-14,24H,11-12,15H2,1-4H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.11125  SlogP: 3.08877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466664  Sterimol/B1: 2.46001  Sterimol/B2: 4.48755  Sterimol/B3: 4.48847
  Sterimol/B4: 9.72314  Sterimol/L: 21.3592 
 
 Surface and Volume Properties
  Accessible surface: 753.155  Positive charged surface: 590.205  Negative charged surface: 157.727  Volume: 406
  Hydrophobic surface: 665.374  Hydrophilic surface: 87.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.