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IFLAB-ZINC04367602

 MMsINC code: MMs02047861
Type: Ionized
Formula: C20H29N2O2+
SMILES:   O(CCC)c1cc2c(NC(C)=C(C[NH+]3CC(CCC3)C)C2=O)cc1
InChI:   InChI=1/C20H28N2O2/c1-4-10-24-16-7-8-19-17(11-16)20(23)18(15(3)21-19)13-22-9-5-6-14(2)12-22/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,21,23)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -3.63219  SlogP: 2.6724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523602  Sterimol/B1: 3.13195  Sterimol/B2: 3.65937  Sterimol/B3: 4.40918
  Sterimol/B4: 8.51811  Sterimol/L: 17.9483 
 
 Surface and Volume Properties
  Accessible surface: 629.489  Positive charged surface: 479.432  Negative charged surface: 150.058  Volume: 350.875
  Hydrophobic surface: 538.798  Hydrophilic surface: 90.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02047860
IFLAB-ZINC04367602