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ASINEX-ZINC04848203

MMsINC code: MMs00378593

Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1ccc(N(C(=O)CCC(=O)Nc2ncccc2)CC(=O)NC(C)C)cc1
InChI:   InChI=1/C21H26N4O4/c1-15(2)23-20(27)14-25(16-7-9-17(29-3)10-8-16)21(28)12-11-19(26)24-18-6-4-5-13-22-18/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,27)(H,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.17174  SlogP: 2.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478395  Sterimol/B1: 3.15066  Sterimol/B2: 3.53136  Sterimol/B3: 4.52148
  Sterimol/B4: 8.98602  Sterimol/L: 20.6453 
 
 Surface and Volume Properties
  Accessible surface: 719.195  Positive charged surface: 510.316  Negative charged surface: 208.878  Volume: 387.125
  Hydrophobic surface: 551.597  Hydrophilic surface: 167.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.