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ANALYTICONDISCOVERY-ZINC03839040

 MMsINC code: MMs00026345
Type: Neutral
Formula: C21H29N5O5
SMILES:   O(C(=O)C1N(CCC1)C(=O)C1N(CC(NC(=O)NCC=C)C1)C(=O)c1n(ccc1)C)C
InChI:   InChI=1/C21H29N5O5/c1-4-9-22-21(30)23-14-12-17(19(28)25-11-6-8-16(25)20(29)31-3)26(13-14)18(27)15-7-5-10-24(15)2/h4-5,7,10,14,16-17H,1,6,8-9,11-13H2,2-3H3,(H2,22,23,30)/t14-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.493 g/mol  logS: -1.80293  SlogP: 0.6166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628918  Sterimol/B1: 2.78092  Sterimol/B2: 3.19237  Sterimol/B3: 4.676
  Sterimol/B4: 10.9377  Sterimol/L: 19.8392 
 
 Surface and Volume Properties
  Accessible surface: 737.814  Positive charged surface: 537.795  Negative charged surface: 200.019  Volume: 410.375
  Hydrophobic surface: 534.845  Hydrophilic surface: 202.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.