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PUBCHEM-ZINC05433378

 MMsINC code: MMs03268545
Type: Ionized
Formula: C21H24Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1C(=O)N1CCN(CC1C)C(=O)C([NH3+])Cc1ccccc1
InChI:   InChI=1/C21H23Cl2N3O2/c1-14-13-25(21(28)19(24)11-15-5-3-2-4-6-15)9-10-26(14)20(27)17-8-7-16(22)12-18(17)23/h2-8,12,14,19H,9-11,13,24H2,1H3/p+1/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.348 g/mol  logS: -4.93257  SlogP: 2.51947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671356  Sterimol/B1: 2.47735  Sterimol/B2: 3.53973  Sterimol/B3: 4.42668
  Sterimol/B4: 10.604  Sterimol/L: 16.7553 
 
 Surface and Volume Properties
  Accessible surface: 667.036  Positive charged surface: 367.258  Negative charged surface: 299.778  Volume: 390.875
  Hydrophobic surface: 550.178  Hydrophilic surface: 116.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03268544
PUBCHEM-ZINC05433378