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IBS-ZINC02372957

 MMsINC code: MMs01846383
Type: Tautomer
Formula: C23H28ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CCN(CC1)C1CCCC1)=CC(=N2)C
InChI:   InChI=1/C23H28ClN5/c1-16-15-21(28-13-11-27(12-14-28)20-5-3-4-6-20)29-23(25-16)22(17(2)26-29)18-7-9-19(24)10-8-18/h7-10,15,20H,3-6,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.965 g/mol  logS: -5.63996  SlogP: 4.97652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705248  Sterimol/B1: 2.02518  Sterimol/B2: 3.91457  Sterimol/B3: 4.16526
  Sterimol/B4: 9.4253  Sterimol/L: 19.9481 
 
 Surface and Volume Properties
  Accessible surface: 695.623  Positive charged surface: 456.613  Negative charged surface: 239.01  Volume: 399.5
  Hydrophobic surface: 664.21  Hydrophilic surface: 31.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01846382
IBS-ZINC02372957