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PUBCHEM-ZINC03711430

 MMsINC code: MMs03054255
Type: Neutral
Formula: C20H27N5
SMILES:   n1c(c2CCCCNc2nc1N)C1N(CCCC1)Cc1ccccc1
InChI:   InChI=1/C20H27N5/c21-20-23-18(16-10-4-6-12-22-19(16)24-20)17-11-5-7-13-25(17)14-15-8-2-1-3-9-15/h1-3,8-9,17H,4-7,10-14H2,(H3,21,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.471 g/mol  logS: -3.85191  SlogP: 3.89607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198624  Sterimol/B1: 3.34912  Sterimol/B2: 3.48523  Sterimol/B3: 5.47384
  Sterimol/B4: 7.19766  Sterimol/L: 15.4882 
 
 Surface and Volume Properties
  Accessible surface: 585.637  Positive charged surface: 437.565  Negative charged surface: 148.072  Volume: 343.125
  Hydrophobic surface: 452.612  Hydrophilic surface: 133.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03054256
PUBCHEM-ZINC03711430