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CHEMBLOCK-ZINC04593275

 MMsINC code: MMs00559780
Type: Neutral
Formula: C24H25ClN2O2
SMILES:   Clc1cc(cc(OC)c1O)C1N(CCN1c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H25ClN2O2/c1-16-4-8-19(9-5-16)26-12-13-27(20-10-6-17(2)7-11-20)24(26)18-14-21(25)23(28)22(15-18)29-3/h4-11,14-15,24,28H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.929 g/mol  logS: -6.20207  SlogP: 5.79194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1487  Sterimol/B1: 3.08509  Sterimol/B2: 5.63802  Sterimol/B3: 6.14692
  Sterimol/B4: 6.73873  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 644.078  Positive charged surface: 402.226  Negative charged surface: 241.852  Volume: 391.875
  Hydrophobic surface: 575.5  Hydrophilic surface: 68.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.