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ANALYTICONDISCOVERY-ZINC03839287

 MMsINC code: MMs00026488
Type: Neutral
Formula: C22H31N5O4
SMILES:   O=C1N2C(CC(NC(=O)CC(C)(C)C)C2)C(=O)NC2C1N(CC2)C(=O)c1n(ccc1)
C
InChI:   InChI=1/C22H31N5O4/c1-22(2,3)11-17(28)23-13-10-16-19(29)24-14-7-9-26(18(14)21(31)27(16)12-13)20(30)15-6-5-8-25(15)4/h5-6,8,13-14,16,18H,7,9-12H2,1-4H3,(H,23,28)(H,24,29)/t13-,14-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=199.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -2.93174  SlogP: 0.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445195  Sterimol/B1: 3.55012  Sterimol/B2: 3.65819  Sterimol/B3: 3.72848
  Sterimol/B4: 8.93846  Sterimol/L: 19.1336 
 
 Surface and Volume Properties
  Accessible surface: 702.709  Positive charged surface: 513.066  Negative charged surface: 189.643  Volume: 405.625
  Hydrophobic surface: 507.774  Hydrophilic surface: 194.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.