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NCID-ZINC01726031

 MMsINC code: MMs02349757
Type: Neutral
Formula: C17H19N3O5
SMILES:   O1c2c(OC1)cc1N=CN(CC(=O)CC3NCCCC3O)C(=O)c1c2
InChI:   InChI=1/C17H19N3O5/c21-10(4-13-14(22)2-1-3-18-13)7-20-8-19-12-6-16-15(24-9-25-16)5-11(12)17(20)23/h5-6,8,13-14,18,22H,1-4,7,9H2/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=53.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -2.26689  SlogP: 0.603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527639  Sterimol/B1: 2.67319  Sterimol/B2: 3.89235  Sterimol/B3: 4.76671
  Sterimol/B4: 5.17534  Sterimol/L: 17.8777 
 
 Surface and Volume Properties
  Accessible surface: 574.021  Positive charged surface: 426.16  Negative charged surface: 147.861  Volume: 306.25
  Hydrophobic surface: 379.728  Hydrophilic surface: 194.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02349758
NCID-ZINC01726031