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NCID-ZINC05159259

 MMsINC code: MMs02444940
Type: Neutral
Formula: C22H26N2O3
SMILES:   OC1C23C(N(c4c2cccc4)C)C2N4C(C3)C1(C(C2)\C(\C4)=C/C)C(OC)=O
InChI:   InChI=1/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4-/t14-,16-,17-,18+,19-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=659.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -2.57144  SlogP: 1.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29497  Sterimol/B1: 3.84643  Sterimol/B2: 4.74905  Sterimol/B3: 5.39737
  Sterimol/B4: 5.70464  Sterimol/L: 14.9848 
 
 Surface and Volume Properties
  Accessible surface: 538.389  Positive charged surface: 408.919  Negative charged surface: 129.47  Volume: 337.5
  Hydrophobic surface: 471.299  Hydrophilic surface: 67.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02444941
NCID-ZINC05159259