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CHEMDIV-ZINC02944435

 MMsINC code: MMs00896225
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.321 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: 0.158975  Sterimol/B1: 2.1466  Sterimol/B2: 5.89423  Sterimol/B3: 6.44323
  Sterimol/B4: 6.78147  Sterimol/L: 17.7231 
 
 Surface and Volume Properties
  Accessible surface: 687.097  Positive charged surface: 558.635  Negative charged surface: 128.463  Volume: 415
  Hydrophobic surface: 568.806  Hydrophilic surface: 118.291
 
 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


MMs00896226
CHEMDIV-ZINC02944435