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NCID-ZINC05888248

 MMsINC code: MMs02510210
Type: Neutral
Formula: C21H25Cl2N3O
SMILES:   ClCCN(CCCNc1c2cc(OC)ccc2nc2c1cccc2)CCCl
InChI:   InChI=1/C21H25Cl2N3O/c1-27-16-7-8-20-18(15-16)21(17-5-2-3-6-19(17)25-20)24-11-4-12-26(13-9-22)14-10-23/h2-3,5-8,15H,4,9-14H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.357 g/mol  logS: -5.29716  SlogP: 4.9782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672238  Sterimol/B1: 2.40907  Sterimol/B2: 3.76068  Sterimol/B3: 5.02197
  Sterimol/B4: 11.9906  Sterimol/L: 15.6461 
 
 Surface and Volume Properties
  Accessible surface: 696.671  Positive charged surface: 413.189  Negative charged surface: 274.686  Volume: 385.125
  Hydrophobic surface: 497.569  Hydrophilic surface: 199.102
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02510211
NCID-ZINC05888248