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PUBCHEM-ZINC03687868

 MMsINC code: MMs03042331
Type: Ionized
Formula: C23H30ClN2O+
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)C(CC)C)c2CCCC[NH3+])c(OC)cc1
InChI:   InChI=1/C23H29ClN2O/c1-4-15(2)16-8-10-21-19(13-16)18(7-5-6-12-25)23(26-21)20-14-17(24)9-11-22(20)27-3/h8-11,13-15,26H,4-7,12,25H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.959 g/mol  logS: -6.97975  SlogP: 5.57497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140006  Sterimol/B1: 3.62325  Sterimol/B2: 5.77735  Sterimol/B3: 6.83055
  Sterimol/B4: 6.92523  Sterimol/L: 16.8311 
 
 Surface and Volume Properties
  Accessible surface: 721.735  Positive charged surface: 513.809  Negative charged surface: 203.048  Volume: 400.625
  Hydrophobic surface: 579.448  Hydrophilic surface: 142.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042330
PUBCHEM-ZINC03687868