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CHEMBRIDGE-ZINC04657451

 MMsINC code: MMs00774750
Type: Ionized
Formula: C22H30ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C22H29ClN2O3/c1-15(17-9-7-6-8-10-17)24-13-16-11-18(23)21(19(12-16)27-5)28-14-20(26)25-22(2,3)4/h6-12,15,24H,13-14H2,1-5H3,(H,25,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.946 g/mol  logS: -5.18535  SlogP: 3.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521849  Sterimol/B1: 2.3161  Sterimol/B2: 4.38377  Sterimol/B3: 5.81334
  Sterimol/B4: 6.48527  Sterimol/L: 20.4183 
 
 Surface and Volume Properties
  Accessible surface: 737.912  Positive charged surface: 489.433  Negative charged surface: 248.479  Volume: 409.5
  Hydrophobic surface: 612.404  Hydrophilic surface: 125.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00774749
CHEMBRIDGE-ZINC04657451