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CHEMDIV-ZINC06943286

 MMsINC code: MMs01066958
Type: Neutral
Formula: C23H32ClN5O
SMILES:   Clc1ccccc1-n1ncc(C(=O)NCCN2CCCCCC2)c1C1CCNCC1
InChI:   InChI=1/C23H32ClN5O/c24-20-7-3-4-8-21(20)29-22(18-9-11-25-12-10-18)19(17-27-29)23(30)26-13-16-28-14-5-1-2-6-15-28/h3-4,7-8,17-18,25H,1-2,5-6,9-16H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.996 g/mol  logS: -3.65485  SlogP: 3.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464627  Sterimol/B1: 2.48403  Sterimol/B2: 5.0328  Sterimol/B3: 5.31104
  Sterimol/B4: 5.86494  Sterimol/L: 20.3444 
 
 Surface and Volume Properties
  Accessible surface: 713.157  Positive charged surface: 519.224  Negative charged surface: 193.934  Volume: 416.875
  Hydrophobic surface: 656.731  Hydrophilic surface: 56.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01066959
CHEMDIV-ZINC06943286