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CHEMBLOCK-ZINC04486586

MMsINC code: MMs00553796

Type: Neutral
Formula: C21H28ClN3O2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCC1N(CCC1)CC
InChI:   InChI=1/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.927 g/mol  logS: -3.55893  SlogP: 4.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503119  Sterimol/B1: 3.70627  Sterimol/B2: 3.96408  Sterimol/B3: 4.51889
  Sterimol/B4: 6.06393  Sterimol/L: 22.5054 
 
 Surface and Volume Properties
  Accessible surface: 723.925  Positive charged surface: 512.252  Negative charged surface: 211.673  Volume: 385.125
  Hydrophobic surface: 643.542  Hydrophilic surface: 80.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00553797
CHEMBLOCK-ZINC04486586