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CHEMDIV-ZINC00204934

 MMsINC code: MMs00839274
Type: Ionized
Formula: C20H27N2O3-
SMILES:   O=C(N1CCN(CC1)c1cccc(C)c1C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -3.51417  SlogP: 1.50834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069703  Sterimol/B1: 2.72139  Sterimol/B2: 3.67874  Sterimol/B3: 3.85224
  Sterimol/B4: 6.00629  Sterimol/L: 16.9868 
 
 Surface and Volume Properties
  Accessible surface: 586.313  Positive charged surface: 406.22  Negative charged surface: 180.093  Volume: 349
  Hydrophobic surface: 489.603  Hydrophilic surface: 96.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00839273
CHEMDIV-ZINC00204934