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IBS-ZINC02372804

 MMsINC code: MMs01846325
Type: Neutral
Formula: C22H22ClN5O3
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1NCC(O)c1ccccc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C22H22ClN5O3/c1-26-19-18(20(30)27(2)22(26)31)28(13-14-8-10-16(23)11-9-14)21(25-19)24-12-17(29)15-6-4-3-5-7-15/h3-11,17,29H,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.903 g/mol  logS: -5.15408  SlogP: 3.734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900057  Sterimol/B1: 2.43086  Sterimol/B2: 3.27545  Sterimol/B3: 5.09336
  Sterimol/B4: 11.7784  Sterimol/L: 17.2559 
 
 Surface and Volume Properties
  Accessible surface: 705.338  Positive charged surface: 431.002  Negative charged surface: 274.336  Volume: 399.125
  Hydrophobic surface: 570.754  Hydrophilic surface: 134.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.