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ANALYTICONDISCOVERY-ZINC03839048

MMsINC code: MMs00026350

Type: Neutral
Formula: C17H25N5O5
SMILES:   o1cccc1C(=O)N1CC(NC(=O)NC(C)C)CC1C(=O)N(CC(=O)N)C
InChI:   InChI=1/C17H25N5O5/c1-10(2)19-17(26)20-11-7-12(15(24)21(3)9-14(18)23)22(8-11)16(25)13-5-4-6-27-13/h4-6,10-12H,7-9H2,1-3H3,(H2,18,23)(H2,19,20,26)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.417 g/mol  logS: -2.54055  SlogP: -0.486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539748  Sterimol/B1: 2.79616  Sterimol/B2: 4.1352  Sterimol/B3: 5.03802
  Sterimol/B4: 7.8252  Sterimol/L: 18.1712 
 
 Surface and Volume Properties
  Accessible surface: 659.306  Positive charged surface: 456.646  Negative charged surface: 202.66  Volume: 353.875
  Hydrophobic surface: 410.462  Hydrophilic surface: 248.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.