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PUBCHEM-ZINC06869534

 MMsINC code: MMs03883606
Type: Neutral
Formula: C24H26ClN5
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCCN(CC)CC)-c2ccccc2)cc1
InChI:   InChI=1/C24H26ClN5/c1-3-29(4-2)15-14-26-23-22-21(18-8-6-5-7-9-18)16-30(24(22)28-17-27-23)20-12-10-19(25)11-13-20/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.96 g/mol  logS: -7.35327  SlogP: 5.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547909  Sterimol/B1: 2.19239  Sterimol/B2: 5.26892  Sterimol/B3: 6.12454
  Sterimol/B4: 6.2055  Sterimol/L: 19.9615 
 
 Surface and Volume Properties
  Accessible surface: 725.53  Positive charged surface: 447.232  Negative charged surface: 273.628  Volume: 415
  Hydrophobic surface: 612.076  Hydrophilic surface: 113.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03883607
PUBCHEM-ZINC06869534