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ENAMINE-ZINC01775519

 MMsINC code: MMs01244143
Type: Neutral
Formula: C23H24Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C(NN1CC[NH+](CC1)Cc1c2c(ccc1)cccc2)=C
InChI:   InChI=1/C23H23Cl2N3/c1-17(19-9-10-22(24)23(25)15-19)26-28-13-11-27(12-14-28)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15,26H,1,11-14,16H2/p+1

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Potential Energy
Epot(MMFF94)=109.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.372 g/mol  logS: -6.41516  SlogP: 4.289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850434  Sterimol/B1: 2.54446  Sterimol/B2: 3.4054  Sterimol/B3: 4.72131
  Sterimol/B4: 7.30453  Sterimol/L: 19.1633 
 
 Surface and Volume Properties
  Accessible surface: 694.982  Positive charged surface: 378.936  Negative charged surface: 307.234  Volume: 398.25
  Hydrophobic surface: 638.392  Hydrophilic surface: 56.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01244144
ENAMINE-ZINC01775519