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CHEMDIV-ZINC02114801

 MMsINC code: MMs00870800
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N(CC)CC)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-7-26(8-2)19-12-10-16-17(14-20(19)27)18(25-3)11-9-15-13-21(28-4)23(29-5)24(30-6)22(15)16/h10,12-14,18,25H,7-9,11H2,1-6H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.29685  SlogP: 3.36477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187521  Sterimol/B1: 3.46187  Sterimol/B2: 4.12086  Sterimol/B3: 6.40376
  Sterimol/B4: 7.52936  Sterimol/L: 16.6629 
 
 Surface and Volume Properties
  Accessible surface: 684.426  Positive charged surface: 572.329  Negative charged surface: 112.097  Volume: 416.25
  Hydrophobic surface: 579.722  Hydrophilic surface: 104.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00870801
CHEMDIV-ZINC02114801