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CHEMDIV-ZINC02944434

 MMsINC code: MMs00896223
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC(CC)C)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-7-14(2)26-19-11-9-16-17(13-20(19)27)18(25-3)10-8-15-12-21(28-4)23(29-5)24(30-6)22(15)16/h9,11-14,18,25H,7-8,10H2,1-6H3,(H,26,27)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.36767  SlogP: 3.41107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152621  Sterimol/B1: 3.43814  Sterimol/B2: 5.50112  Sterimol/B3: 5.68901
  Sterimol/B4: 6.69131  Sterimol/L: 17.8067 
 
 Surface and Volume Properties
  Accessible surface: 692.588  Positive charged surface: 563.258  Negative charged surface: 129.33  Volume: 411.375
  Hydrophobic surface: 575.525  Hydrophilic surface: 117.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00896224
CHEMDIV-ZINC02944434