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ASINEX-ZINC04984051

 MMsINC code: MMs00422040
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCC1N(CCC1)C)c1ccccc1
InChI:   InChI=1/C21H26N4O2/c1-25-14-6-10-18(25)11-13-23-21(27)19(15-17-9-5-12-22-17)24-20(26)16-7-3-2-4-8-16/h2-5,7-9,12,15,18,22H,6,10-11,13-14H2,1H3,(H,23,27)(H,24,26)/b19-15-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.29103  SlogP: 2.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338365  Sterimol/B1: 2.87173  Sterimol/B2: 3.77134  Sterimol/B3: 5.24557
  Sterimol/B4: 7.09033  Sterimol/L: 18.7493 
 
 Surface and Volume Properties
  Accessible surface: 658.213  Positive charged surface: 426.723  Negative charged surface: 231.49  Volume: 367.5
  Hydrophobic surface: 562.291  Hydrophilic surface: 95.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00422041
ASINEX-ZINC04984051