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PUBCHEM-ZINC05296782

 MMsINC code: MMs03234915
Type: Ionized
Formula: C19H23N2O3-
SMILES:   O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)CC(C)C
InChI:   InChI=1/C19H24N2O3/c1-4-17(22)21-15(9-11(2)3)18-13(10-16(21)19(23)24)12-7-5-6-8-14(12)20-18/h5-8,11,15-16,20H,4,9-10H2,1-3H3,(H,23,24)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.07655  SlogP: 2.26377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248348  Sterimol/B1: 2.33899  Sterimol/B2: 2.85078  Sterimol/B3: 6.84897
  Sterimol/B4: 7.45853  Sterimol/L: 13.693 
 
 Surface and Volume Properties
  Accessible surface: 571.463  Positive charged surface: 341.886  Negative charged surface: 223.757  Volume: 326.625
  Hydrophobic surface: 403.023  Hydrophilic surface: 168.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03234914
PUBCHEM-ZINC05296782