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PUBCHEM-ZINC01412107

 MMsINC code: MMs02802309
Type: Neutral
Formula: C22H21N3O3
SMILES:   O1c2cc(N(C(=O)C)c3n4c(nc3C3CCC=CC3)C=CC=C4)ccc2OC1
InChI:   InChI=1/C22H21N3O3/c1-15(26)25(17-10-11-18-19(13-17)28-14-27-18)22-21(16-7-3-2-4-8-16)23-20-9-5-6-12-24(20)22/h2-3,5-6,9-13,16H,4,7-8,14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -3.80563  SlogP: 4.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290951  Sterimol/B1: 2.49082  Sterimol/B2: 6.49758  Sterimol/B3: 6.97717
  Sterimol/B4: 7.2875  Sterimol/L: 14.0678 
 
 Surface and Volume Properties
  Accessible surface: 602.901  Positive charged surface: 372.069  Negative charged surface: 230.831  Volume: 353.875
  Hydrophobic surface: 483.47  Hydrophilic surface: 119.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.