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ASINEX-ZINC04316402

 MMsINC code: MMs00325188
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC)N1CCN(CC1)Cc1cc(ccc1C)C)C
InChI:   InChI=1/C22H30N6O2/c1-5-8-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-13-15(2)6-7-16(17)3/h6-7,13H,5,8-12,14H2,1-4H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -4.61492  SlogP: 3.06454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111006  Sterimol/B1: 1.969  Sterimol/B2: 4.01764  Sterimol/B3: 5.12537
  Sterimol/B4: 10.4723  Sterimol/L: 17.3671 
 
 Surface and Volume Properties
  Accessible surface: 701.043  Positive charged surface: 518.16  Negative charged surface: 182.883  Volume: 403.75
  Hydrophobic surface: 533.78  Hydrophilic surface: 167.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00325189
ASINEX-ZINC04316402