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PUBCHEM-ZINC06045760

 MMsINC code: MMs03512288
Type: Neutral
Formula: C20H19Cl2N3
SMILES:   Clc1c(cccc1Cl)C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H19Cl2N3/c21-17-6-3-5-16(19(17)22)20(25-12-10-23-11-13-25)15-8-9-24-18-7-2-1-4-14(15)18/h1-9,20,23H,10-13H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.299 g/mol  logS: -4.99713  SlogP: 4.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.496021  Sterimol/B1: 2.3624  Sterimol/B2: 5.6561  Sterimol/B3: 6.75911
  Sterimol/B4: 7.31877  Sterimol/L: 11.4693 
 
 Surface and Volume Properties
  Accessible surface: 553.241  Positive charged surface: 338.345  Negative charged surface: 213.159  Volume: 339.5
  Hydrophobic surface: 501.033  Hydrophilic surface: 52.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03512289
PUBCHEM-ZINC06045760