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NCID-ZINC05573359

 MMsINC code: MMs02476729
Type: Neutral
Formula: C21H26ClN3O
SMILES:   ClCCN(CCCNc1c2cc(OC)ccc2nc2c1cccc2)CC
InChI:   InChI=1/C21H26ClN3O/c1-3-25(14-11-22)13-6-12-23-21-17-7-4-5-8-19(17)24-20-10-9-16(26-2)15-18(20)21/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.912 g/mol  logS: -4.85909  SlogP: 4.7593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685002  Sterimol/B1: 2.1695  Sterimol/B2: 6.40427  Sterimol/B3: 6.95487
  Sterimol/B4: 7.44962  Sterimol/L: 15.6217 
 
 Surface and Volume Properties
  Accessible surface: 673.672  Positive charged surface: 433.909  Negative charged surface: 230.415  Volume: 370.5
  Hydrophobic surface: 523.343  Hydrophilic surface: 150.329
 
 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


MMs02476730
NCID-ZINC05573359