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AURORAFEINCHEMIE-ZINC03882103

 MMsINC code: MMs00457663
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C3CCNCC3)C2)=CC=C1
InChI:   InChI=1/C17H23N3O2/c21-16-3-1-2-15-14-8-12(10-20(15)16)9-19(11-14)17(22)13-4-6-18-7-5-13/h1-3,12-14,18H,4-11H2/t12-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -1.35779  SlogP: 0.7466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254446  Sterimol/B1: 2.75774  Sterimol/B2: 2.99205  Sterimol/B3: 5.22105
  Sterimol/B4: 7.40953  Sterimol/L: 12.1151 
 
 Surface and Volume Properties
  Accessible surface: 484.902  Positive charged surface: 369.263  Negative charged surface: 115.639  Volume: 291.75
  Hydrophobic surface: 399.599  Hydrophilic surface: 85.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00457664
AURORAFEINCHEMIE-ZINC03882103