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IBS-ZINC02362691

 MMsINC code: MMs01843690
Type: Neutral
Formula: C26H29ClN6O2
SMILES:   Clc1cc(N2CCN(CC2)Cc2nc3N(C)C(=O)N(C)C(=O)c3n2CCc2ccccc2)ccc1
InChI:   InChI=1/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(12-11-19-7-4-3-5-8-19)22(28-24)18-31-13-15-32(16-14-31)21-10-6-9-20(27)17-21/h3-10,17H,11-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.011 g/mol  logS: -4.82585  SlogP: 4.27597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119223  Sterimol/B1: 2.34777  Sterimol/B2: 3.29337  Sterimol/B3: 5.71454
  Sterimol/B4: 13.3838  Sterimol/L: 17.6283 
 
 Surface and Volume Properties
  Accessible surface: 774.783  Positive charged surface: 511.087  Negative charged surface: 263.696  Volume: 463.625
  Hydrophobic surface: 681.004  Hydrophilic surface: 93.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01843691
IBS-ZINC02362691