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CHEMDIV-ZINC06803772

 MMsINC code: MMs01030927
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC2CCC(CC2)C)c1C(O)=O
InChI:   InChI=1/C24H27ClN2O2/c1-16-6-12-19(13-7-16)26-14-21-20-4-2-3-5-22(20)27(23(21)24(28)29)15-17-8-10-18(25)11-9-17/h2-5,8-11,16,19,26H,6-7,12-15H2,1H3,(H,28,29)/t16-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -5.92016  SlogP: 6.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508603  Sterimol/B1: 3.98104  Sterimol/B2: 4.20418  Sterimol/B3: 4.38765
  Sterimol/B4: 7.42372  Sterimol/L: 19.075 
 
 Surface and Volume Properties
  Accessible surface: 675.729  Positive charged surface: 405.216  Negative charged surface: 264.265  Volume: 399.375
  Hydrophobic surface: 566.855  Hydrophilic surface: 108.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.