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AURORAFEINCHEMIE-ZINC04072710

 MMsINC code: MMs00466124
Type: Neutral
Formula: C19H22Cl2N3+
SMILES:   Clc1cc(ccc1Cl)\C=N\N1CC[NH+](CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H21Cl2N3/c1-15-2-4-16(5-3-15)14-23-8-10-24(11-9-23)22-13-17-6-7-18(20)19(21)12-17/h2-7,12-13H,8-11,14H2,1H3/p+1/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.312 g/mol  logS: -4.99137  SlogP: 3.30282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773757  Sterimol/B1: 2.97653  Sterimol/B2: 2.99888  Sterimol/B3: 4.73946
  Sterimol/B4: 6.40597  Sterimol/L: 19.377 
 
 Surface and Volume Properties
  Accessible surface: 646.249  Positive charged surface: 385.227  Negative charged surface: 261.022  Volume: 350.375
  Hydrophobic surface: 615.825  Hydrophilic surface: 30.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00466125
AURORAFEINCHEMIE-ZINC04072710