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SIAL-ZINC05273723

 MMsINC code: MMs03927149
Type: Neutral
Formula: C23H28Cl3N3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCCN(CCCl)CCCl)C)c2cc1
InChI:   InChI=1/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.856 g/mol  logS: -6.56043  SlogP: 6.4102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0968606  Sterimol/B1: 2.37202  Sterimol/B2: 2.48558  Sterimol/B3: 7.17503
  Sterimol/B4: 9.39573  Sterimol/L: 19.4919 
 
 Surface and Volume Properties
  Accessible surface: 736.021  Positive charged surface: 401.194  Negative charged surface: 327.901  Volume: 432.125
  Hydrophobic surface: 533.898  Hydrophilic surface: 202.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03927150
SIAL-ZINC05273723