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ASINEX-ZINC04848295

 MMsINC code: MMs00378682
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncccc1)C
InChI:   InChI=1/C21H26N4O4/c1-29-14-13-23-20(27)16-25(15-17-7-3-2-4-8-17)21(28)11-10-19(26)24-18-9-5-6-12-22-18/h2-9,12H,10-11,13-16H2,1H3,(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)=79.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -2.55362  SlogP: 1.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282586  Sterimol/B1: 2.92333  Sterimol/B2: 3.49711  Sterimol/B3: 3.51189
  Sterimol/B4: 8.62824  Sterimol/L: 21.7854 
 
 Surface and Volume Properties
  Accessible surface: 724.199  Positive charged surface: 519.483  Negative charged surface: 204.716  Volume: 389.375
  Hydrophobic surface: 584.676  Hydrophilic surface: 139.523
 
 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.