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ASINEX-ZINC04133403

 MMsINC code: MMs00309062
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)NC1CCCCC1)C1CCCC1
InChI:   InChI=1/C23H29N3O4/c27-22-16(10-15-11-20-21(30-14-29-20)12-19(15)25-22)13-26(18-8-4-5-9-18)23(28)24-17-6-2-1-3-7-17/h10-12,17-18H,1-9,13-14H2,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.51474  SlogP: 4.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113027  Sterimol/B1: 3.02775  Sterimol/B2: 5.72024  Sterimol/B3: 6.08783
  Sterimol/B4: 6.48871  Sterimol/L: 16.2593 
 
 Surface and Volume Properties
  Accessible surface: 638.778  Positive charged surface: 476.942  Negative charged surface: 161.836  Volume: 390.125
  Hydrophobic surface: 512.124  Hydrophilic surface: 126.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.