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ENAMINE-ZINC03450084

 MMsINC code: MMs01449872
Type: Neutral
Formula: C21H23Cl2N3O2
SMILES:   Clc1cc(NC(=O)C(N2CCN(CC2)c2ccc(cc2)C(=O)C)C)cc(Cl)c1
InChI:   InChI=1/C21H23Cl2N3O2/c1-14(21(28)24-19-12-17(22)11-18(23)13-19)25-7-9-26(10-8-25)20-5-3-16(4-6-20)15(2)27/h3-6,11-14H,7-10H2,1-2H3,(H,24,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.34 g/mol  logS: -5.46351  SlogP: 4.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522396  Sterimol/B1: 2.30415  Sterimol/B2: 3.09051  Sterimol/B3: 4.47503
  Sterimol/B4: 8.58759  Sterimol/L: 21.3856 
 
 Surface and Volume Properties
  Accessible surface: 681.062  Positive charged surface: 354.678  Negative charged surface: 326.384  Volume: 381.625
  Hydrophobic surface: 575.651  Hydrophilic surface: 105.411
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01449873
ENAMINE-ZINC03450084