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IBS-ZINC02354427

 MMsINC code: MMs01841429
Type: Neutral
Formula: C20H21Cl2N7O2
SMILES:   Clc1cccc(Cl)c1Cn1c2c(nc1NCCCn1ccnc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C20H21Cl2N7O2/c1-26-17-16(18(30)27(2)20(26)31)29(11-13-14(21)5-3-6-15(13)22)19(25-17)24-7-4-9-28-10-8-23-12-28/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.341 g/mol  logS: -4.81735  SlogP: 4.1115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684498  Sterimol/B1: 2.25009  Sterimol/B2: 2.56556  Sterimol/B3: 4.90712
  Sterimol/B4: 10.6969  Sterimol/L: 18.2759 
 
 Surface and Volume Properties
  Accessible surface: 680.857  Positive charged surface: 485.189  Negative charged surface: 195.668  Volume: 398.75
  Hydrophobic surface: 549.431  Hydrophilic surface: 131.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.