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ASINEX-ZINC04945681

 MMsINC code: MMs00410716
Type: Neutral
Formula: C20H26N6O4
SMILES:   O1CCN(CC1)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)c1ccccc1
InChI:   InChI=1/C20H26N6O4/c1-24-17-16(18(28)23-20(24)29)26(13-15(27)14-5-3-2-4-6-14)19(22-17)21-7-8-25-9-11-30-12-10-25/h2-6,15,27H,7-13H2,1H3,(H,21,22)(H,23,28,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.466 g/mol  logS: -2.94725  SlogP: 1.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335001  Sterimol/B1: 2.53235  Sterimol/B2: 2.72661  Sterimol/B3: 3.72893
  Sterimol/B4: 12.1514  Sterimol/L: 17.2062 
 
 Surface and Volume Properties
  Accessible surface: 688.845  Positive charged surface: 511.909  Negative charged surface: 176.936  Volume: 384.75
  Hydrophobic surface: 510.522  Hydrophilic surface: 178.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00410717
ASINEX-ZINC04945681