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PUBCHEM-ZINC05901813

 MMsINC code: MMs03436426
Type: Neutral
Formula: C18H25N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(NC(=O)C)C(C)C)C2)=CC=C1
InChI:   InChI=1/C18H25N3O3/c1-11(2)17(19-12(3)22)18(24)20-8-13-7-14(10-20)15-5-4-6-16(23)21(15)9-13/h4-6,11,13-14,17H,7-10H2,1-3H3,(H,19,22)/t13-,14+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.19267  SlogP: 0.9077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259075  Sterimol/B1: 2.30138  Sterimol/B2: 3.59265  Sterimol/B3: 4.29446
  Sterimol/B4: 8.36268  Sterimol/L: 11.5308 
 
 Surface and Volume Properties
  Accessible surface: 538.559  Positive charged surface: 358.699  Negative charged surface: 179.86  Volume: 321.5
  Hydrophobic surface: 421.763  Hydrophilic surface: 116.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.