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IBS-ZINC02344647

 MMsINC code: MMs01838373
Type: Neutral
Formula: C22H21Cl2N5O3
SMILES:   Clc1cccc(Cl)c1Cn1c2c(nc1NCC(O)c1ccccc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-15(23)9-6-10-16(14)24)21(26-19)25-11-17(30)13-7-4-3-5-8-13/h3-10,17,30H,11-12H2,1-2H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.348 g/mol  logS: -5.88837  SlogP: 4.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922185  Sterimol/B1: 2.21965  Sterimol/B2: 2.62948  Sterimol/B3: 5.26115
  Sterimol/B4: 10.6528  Sterimol/L: 17.1834 
 
 Surface and Volume Properties
  Accessible surface: 682.317  Positive charged surface: 429.261  Negative charged surface: 253.055  Volume: 409.625
  Hydrophobic surface: 552.812  Hydrophilic surface: 129.505
 
 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.