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CHEMDIV-ZINC06917414

MMsINC code: MMs01061806

Type: Neutral
Formula: C22H22ClN5O
SMILES:   Clc1ccc(cc1)CCNC(=O)Cn1nc(-n2cccc2)c2c1nc(cc2C)C
InChI:   InChI=1/C22H22ClN5O/c1-15-13-16(2)25-21-20(15)22(27-11-3-4-12-27)26-28(21)14-19(29)24-10-9-17-5-7-18(23)8-6-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.905 g/mol  logS: -5.53642  SlogP: 4.11751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594517  Sterimol/B1: 3.57645  Sterimol/B2: 5.40571  Sterimol/B3: 5.94134
  Sterimol/B4: 6.97905  Sterimol/L: 19.9002 
 
 Surface and Volume Properties
  Accessible surface: 714.208  Positive charged surface: 399.472  Negative charged surface: 309.582  Volume: 386.125
  Hydrophobic surface: 615.691  Hydrophilic surface: 98.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.