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PUBCHEM-ZINC05832632

 MMsINC code: MMs03406265
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(C(=O)C)C1C23C(=Nc4c2cccc4)C2N4C/C(/C(C1C4C3)C2)=C\C
InChI:   InChI=1/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -3.75486  SlogP: 2.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12374  Sterimol/B1: 3.33759  Sterimol/B2: 4.25376  Sterimol/B3: 4.92898
  Sterimol/B4: 6.65281  Sterimol/L: 15.4539 
 
 Surface and Volume Properties
  Accessible surface: 552.286  Positive charged surface: 358.389  Negative charged surface: 193.897  Volume: 319.875
  Hydrophobic surface: 477.489  Hydrophilic surface: 74.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03406266
PUBCHEM-ZINC05832632