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PUBCHEM-ZINC05748610

MMsINC code: MMs03369667

Type: Neutral
Formula: C18H19ClN4
SMILES:   Clc1ccc(cc1)C(n1nc(cc1C)C)Nc1nccc(c1)C
InChI:   InChI=1/C18H19ClN4/c1-12-8-9-20-17(10-12)21-18(15-4-6-16(19)7-5-15)23-14(3)11-13(2)22-23/h4-11,18H,1-3H3,(H,20,21)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.831 g/mol  logS: -3.84247  SlogP: 4.61126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312859  Sterimol/B1: 3.24642  Sterimol/B2: 4.30188  Sterimol/B3: 5.80056
  Sterimol/B4: 6.89993  Sterimol/L: 15.0966 
 
 Surface and Volume Properties
  Accessible surface: 589.659  Positive charged surface: 328.666  Negative charged surface: 260.992  Volume: 320.125
  Hydrophobic surface: 548.632  Hydrophilic surface: 41.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.