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ANALYTICONDISCOVERY-ZINC04260756

 MMsINC code: MMs00034762
Type: Neutral
Formula: C14H23N5O3
SMILES:   O=C1N2C(CNCC2)C(=O)N2C1CC(NC(=O)NC(C)C)C2
InChI:   InChI=1/C14H23N5O3/c1-8(2)16-14(22)17-9-5-10-12(20)18-4-3-15-6-11(18)13(21)19(10)7-9/h8-11,15H,3-7H2,1-2H3,(H2,16,17,22)/t9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.37 g/mol  logS: -0.80714  SlogP: -1.5225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806069  Sterimol/B1: 2.29717  Sterimol/B2: 3.2661  Sterimol/B3: 4.67679
  Sterimol/B4: 5.93438  Sterimol/L: 16.2643 
 
 Surface and Volume Properties
  Accessible surface: 551.441  Positive charged surface: 423.574  Negative charged surface: 127.867  Volume: 292
  Hydrophobic surface: 355.293  Hydrophilic surface: 196.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.