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AURORAFEINCHEMIE-ZINC02097868

 MMsINC code: MMs00449766
Type: Neutral
Formula: C18H25N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCC(=O)NC(C)C)C2)=CC=C1
InChI:   InChI=1/C18H25N3O3/c1-12(2)19-16(22)6-7-17(23)20-9-13-8-14(11-20)15-4-3-5-18(24)21(15)10-13/h3-5,12-14H,6-11H2,1-2H3,(H,19,22)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=42.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -1.87282  SlogP: 1.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107372  Sterimol/B1: 3.73894  Sterimol/B2: 4.06399  Sterimol/B3: 4.67259
  Sterimol/B4: 5.83727  Sterimol/L: 15.6939 
 
 Surface and Volume Properties
  Accessible surface: 576.756  Positive charged surface: 413.495  Negative charged surface: 163.261  Volume: 323.5
  Hydrophobic surface: 432.735  Hydrophilic surface: 144.021
 
 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: no related molecules available.