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PUBCHEM-ZINC03717572

 MMsINC code: MMs03055815
Type: Ionized
Formula: C20H27ClN2+2
SMILES:   Clc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1cc(ccc1C)C
InChI:   InChI=1/C20H25ClN2/c1-15-7-8-16(2)19(13-15)20(17-5-3-6-18(21)14-17)23-11-4-9-22-10-12-23/h3,5-8,13-14,20,22H,4,9-12H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.903 g/mol  logS: -4.77513  SlogP: 1.99374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39549  Sterimol/B1: 2.36261  Sterimol/B2: 3.55317  Sterimol/B3: 7.12187
  Sterimol/B4: 9.75993  Sterimol/L: 11.9467 
 
 Surface and Volume Properties
  Accessible surface: 586.376  Positive charged surface: 385.542  Negative charged surface: 200.834  Volume: 351
  Hydrophobic surface: 527.821  Hydrophilic surface: 58.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03055814
PUBCHEM-ZINC03717572