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PUBCHEM-ZINC03690880

 MMsINC code: MMs03043914
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2CCN(CC2)C)ccc1C
InChI:   InChI=1/C20H27ClN4/c1-14-6-7-16(13-18(14)21)25-20-17(5-3-4-10-22-20)19(23-25)15-8-11-24(2)12-9-15/h6-7,13,15,22H,3-5,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.917 g/mol  logS: -3.64146  SlogP: 4.39149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768698  Sterimol/B1: 2.19854  Sterimol/B2: 3.61624  Sterimol/B3: 3.63203
  Sterimol/B4: 9.48889  Sterimol/L: 16.7026 
 
 Surface and Volume Properties
  Accessible surface: 631.607  Positive charged surface: 452.181  Negative charged surface: 179.427  Volume: 356.375
  Hydrophobic surface: 603.855  Hydrophilic surface: 27.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03043915
PUBCHEM-ZINC03690880