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AURORAFEINCHEMIE-ZINC02097355

 MMsINC code: MMs00449735
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCC(=O)NC(CC)C)C2)=CC=C1
InChI:   InChI=1/C19H27N3O3/c1-3-13(2)20-17(23)7-8-18(24)21-10-14-9-15(12-21)16-5-4-6-19(25)22(16)11-14/h4-6,13-15H,3,7-12H2,1-2H3,(H,20,23)/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=42.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -2.07459  SlogP: 1.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927616  Sterimol/B1: 2.94541  Sterimol/B2: 4.09312  Sterimol/B3: 4.32977
  Sterimol/B4: 7.08865  Sterimol/L: 15.8772 
 
 Surface and Volume Properties
  Accessible surface: 601.162  Positive charged surface: 430.911  Negative charged surface: 170.251  Volume: 341.375
  Hydrophobic surface: 464.097  Hydrophilic surface: 137.065
 
 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.