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CHEMDIV-ZINC06793951

 MMsINC code: MMs01024606
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC2CCCCCCC2)c1C(O)=O
InChI:   InChI=1/C25H29ClN2O2/c26-19-14-12-18(13-15-19)17-28-23-11-7-6-10-21(23)22(24(28)25(29)30)16-27-20-8-4-2-1-3-5-9-20/h6-7,10-15,20,27H,1-5,8-9,16-17H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.43538  SlogP: 6.7765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798299  Sterimol/B1: 2.42228  Sterimol/B2: 4.27088  Sterimol/B3: 4.40356
  Sterimol/B4: 9.14322  Sterimol/L: 17.6335 
 
 Surface and Volume Properties
  Accessible surface: 677.579  Positive charged surface: 397.184  Negative charged surface: 275.68  Volume: 413.125
  Hydrophobic surface: 591.009  Hydrophilic surface: 86.57
 
 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.