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ANALYTICONDISCOVERY-ZINC04236018

 MMsINC code: MMs00031773
Type: Neutral
Formula: C25H27N3O4
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3CCCC3)C2=O)cc1
InChI:   InChI=1/C25H27N3O4/c1-32-19-9-6-16(7-10-19)18-8-11-21-20(14-18)25(31)28-13-12-27(15-22(28)23(29)26-21)24(30)17-4-2-3-5-17/h6-11,14,17,22H,2-5,12-13,15H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.508 g/mol  logS: -5.80743  SlogP: 3.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537995  Sterimol/B1: 3.06012  Sterimol/B2: 3.18966  Sterimol/B3: 5.35682
  Sterimol/B4: 6.47546  Sterimol/L: 21.7171 
 
 Surface and Volume Properties
  Accessible surface: 684.877  Positive charged surface: 466.251  Negative charged surface: 209.72  Volume: 408.125
  Hydrophobic surface: 566.92  Hydrophilic surface: 117.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.