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NANOSIN-ZINC03909356

 MMsINC code: MMs02203903
Type: Neutral
Formula: C19H25N3O3
SMILES:   Oc1c(\C=N\NC(=O)C23CC4CC(C2)CC(C3)C4)c(cnc1C)CO
InChI:   InChI=1/C19H25N3O3/c1-11-17(24)16(15(10-23)8-20-11)9-21-22-18(25)19-5-12-2-13(6-19)4-14(3-12)7-19/h8-9,12-14,23-24H,2-7,10H2,1H3,(H,22,25)/b21-9+/t12-,13+,14-,19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.63244  SlogP: 2.52082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05276  Sterimol/B1: 2.08607  Sterimol/B2: 3.55684  Sterimol/B3: 3.73406
  Sterimol/B4: 8.58824  Sterimol/L: 15.9134 
 
 Surface and Volume Properties
  Accessible surface: 592.411  Positive charged surface: 460.654  Negative charged surface: 131.757  Volume: 328.375
  Hydrophobic surface: 446.804  Hydrophilic surface: 145.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.