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CHEMDIV-ZINC05004271

 MMsINC code: MMs00977685
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCCN1CC(CC(C1)C)C)cccc2
InChI:   InChI=1/C22H28N4O3/c1-15-10-16(2)13-25(12-15)9-5-8-23-20(27)14-26-21-17-6-3-4-7-19(17)29-22(28)18(21)11-24-26/h3-4,6-7,11,15-16H,5,8-10,12-14H2,1-2H3,(H,23,27)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.42033  SlogP: 2.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415025  Sterimol/B1: 2.57879  Sterimol/B2: 3.39632  Sterimol/B3: 4.914
  Sterimol/B4: 7.64434  Sterimol/L: 19.1042 
 
 Surface and Volume Properties
  Accessible surface: 690.767  Positive charged surface: 486.861  Negative charged surface: 203.906  Volume: 388.5
  Hydrophobic surface: 528.499  Hydrophilic surface: 162.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00977686
CHEMDIV-ZINC05004271