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CHEMDIV-ZINC06799620

MMsINC code: MMs01028087

Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C22H29N5O2/c1-17(2)25(15-19-9-5-4-6-10-19)13-8-12-23-21(28)16-27-22(29)20-11-7-14-26(20)18(3)24-27/h4-7,9-11,14,17H,8,12-13,15-16H2,1-3H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.35992  SlogP: 2.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491162  Sterimol/B1: 3.10039  Sterimol/B2: 3.89388  Sterimol/B3: 4.49327
  Sterimol/B4: 8.0862  Sterimol/L: 19.0584 
 
 Surface and Volume Properties
  Accessible surface: 727.869  Positive charged surface: 457.611  Negative charged surface: 270.258  Volume: 402.125
  Hydrophobic surface: 558.766  Hydrophilic surface: 169.103
 
 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


MMs01028088
CHEMDIV-ZINC06799620