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COMGENEX-ZINC06871911

 MMsINC code: MMs01218946
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1c2cc(ccc2OC1)C(=O)NCC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C21H24N2O5/c1-23-7-6-13-8-18(25-2)19(26-3)10-15(13)16(23)11-22-21(24)14-4-5-17-20(9-14)28-12-27-17/h4-5,8-10,16H,6-7,11-12H2,1-3H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.43653  SlogP: 2.48697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258745  Sterimol/B1: 2.05066  Sterimol/B2: 4.06434  Sterimol/B3: 5.62293
  Sterimol/B4: 10.0411  Sterimol/L: 15.9084 
 
 Surface and Volume Properties
  Accessible surface: 640.82  Positive charged surface: 494.741  Negative charged surface: 146.079  Volume: 360
  Hydrophobic surface: 537.324  Hydrophilic surface: 103.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01218947
COMGENEX-ZINC06871911