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ASINEX-ZINC04966147

 MMsINC code: MMs00415006
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C20H26N4O3/c1-3-26-16-8-9-18(27-4-2)17(13-16)23-19(25)15-7-5-12-24(14-15)20-21-10-6-11-22-20/h6,8-11,13,15H,3-5,7,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.87736  SlogP: 3.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289326  Sterimol/B1: 2.6217  Sterimol/B2: 3.5893  Sterimol/B3: 3.7654
  Sterimol/B4: 9.69137  Sterimol/L: 19.1546 
 
 Surface and Volume Properties
  Accessible surface: 673.719  Positive charged surface: 521.385  Negative charged surface: 152.334  Volume: 362.25
  Hydrophobic surface: 561.539  Hydrophilic surface: 112.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.