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PUBCHEM-ZINC03690888

 MMsINC code: MMs03043920
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2CCCN(C2)C)ccc1C
InChI:   InChI=1/C20H27ClN4/c1-14-8-9-16(12-18(14)21)25-20-17(7-3-4-10-22-20)19(23-25)15-6-5-11-24(2)13-15/h8-9,12,15,22H,3-7,10-11,13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.598 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: 0.113928  Sterimol/B1: 2.24632  Sterimol/B2: 4.00567  Sterimol/B3: 4.36982
  Sterimol/B4: 9.38482  Sterimol/L: 15.8941 
 
 Surface and Volume Properties
  Accessible surface: 628.028  Positive charged surface: 446.481  Negative charged surface: 181.547  Volume: 355.875
  Hydrophobic surface: 598.449  Hydrophilic surface: 29.579
 
 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


MMs03043921
PUBCHEM-ZINC03690888