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PUBCHEM-ZINC06909211

 MMsINC code: MMs03899647
Type: Neutral
Formula: C22H23ClN4O2
SMILES:   Clc1ccccc1C(=O)Nc1cc2nc3n(CCN(C3)CC3OCCC3)c2cc1
InChI:   InChI=1/C22H23ClN4O2/c23-18-6-2-1-5-17(18)22(28)24-15-7-8-20-19(12-15)25-21-14-26(9-10-27(20)21)13-16-4-3-11-29-16/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.905 g/mol  logS: -4.95  SlogP: 4.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240265  Sterimol/B1: 3.29032  Sterimol/B2: 4.18407  Sterimol/B3: 5.06194
  Sterimol/B4: 5.43028  Sterimol/L: 21.4166 
 
 Surface and Volume Properties
  Accessible surface: 679.789  Positive charged surface: 443.041  Negative charged surface: 236.749  Volume: 381.25
  Hydrophobic surface: 609.429  Hydrophilic surface: 70.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.