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CHEMDIV-ZINC06746325

 MMsINC code: MMs01009282
Type: Neutral
Formula: C23H24Cl2N3+
SMILES:   Clc1cc(N2CCN(CC2)c2c3CCCCc3[nH+]c3c2cc(Cl)cc3)ccc1
InChI:   InChI=1/C23H23Cl2N3/c24-16-4-3-5-18(14-16)27-10-12-28(13-11-27)23-19-6-1-2-7-21(19)26-22-9-8-17(25)15-20(22)23/h3-5,8-9,14-15H,1-2,6-7,10-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.372 g/mol  logS: -6.30442  SlogP: 5.16604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748593  Sterimol/B1: 2.85544  Sterimol/B2: 4.84725  Sterimol/B3: 6.65718
  Sterimol/B4: 6.69052  Sterimol/L: 16.2099 
 
 Surface and Volume Properties
  Accessible surface: 654.229  Positive charged surface: 384.078  Negative charged surface: 265.933  Volume: 392.5
  Hydrophobic surface: 605.218  Hydrophilic surface: 49.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01009283
CHEMDIV-ZINC06746325