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AURORAFEINCHEMIE-ZINC02107020

 MMsINC code: MMs00450196
Type: Neutral
Formula: C18H25N3O3
SMILES:   O(C(=O)C(NC(=O)NCCc1c2c([nH]c1)cccc2)C(CC)C)C
InChI:   InChI=1/C18H25N3O3/c1-4-12(2)16(17(22)24-3)21-18(23)19-10-9-13-11-20-15-8-6-5-7-14(13)15/h5-8,11-12,16,20H,4,9-10H2,1-3H3,(H2,19,21,23)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -3.37774  SlogP: 2.59727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081042  Sterimol/B1: 1.99035  Sterimol/B2: 2.88865  Sterimol/B3: 6.23814
  Sterimol/B4: 6.71298  Sterimol/L: 17.7516 
 
 Surface and Volume Properties
  Accessible surface: 620.252  Positive charged surface: 433.564  Negative charged surface: 181.55  Volume: 332.375
  Hydrophobic surface: 462.037  Hydrophilic surface: 158.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.