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PUBCHEM-ZINC01845419

 MMsINC code: MMs02823768
Type: Ionized
Formula: C23H30Cl2N2+2
SMILES:   Clc1ccccc1C[NH2+]CC1CCC12CCC2C[NH2+]Cc1ccccc1Cl
InChI:   InChI=1/C23H28Cl2N2/c24-21-7-3-1-5-17(21)13-26-15-19-9-11-23(19)12-10-20(23)16-27-14-18-6-2-4-8-22(18)25/h1-8,19-20,26-27H,9-16H2/p+2/t19-,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.413 g/mol  logS: -5.91523  SlogP: 4.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530334  Sterimol/B1: 2.8511  Sterimol/B2: 3.22179  Sterimol/B3: 4.96848
  Sterimol/B4: 7.6058  Sterimol/L: 21.1102 
 
 Surface and Volume Properties
  Accessible surface: 713.645  Positive charged surface: 289.668  Negative charged surface: 251.395  Volume: 407
  Hydrophobic surface: 678.462  Hydrophilic surface: 35.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02823767
PUBCHEM-ZINC01845419