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PUBCHEM-ZINC06385431

 MMsINC code: MMs03699680
Type: Neutral
Formula: C21H27N5O
SMILES:   O(C)c1cc2cc([nH]c2cc1)CN1CCN(CC1)c1ncccc1NCC
InChI:   InChI=1/C21H27N5O/c1-3-22-20-5-4-8-23-21(20)26-11-9-25(10-12-26)15-17-13-16-14-18(27-2)6-7-19(16)24-17/h4-8,13-14,22,24H,3,9-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -2.79691  SlogP: 3.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860396  Sterimol/B1: 2.05981  Sterimol/B2: 2.48179  Sterimol/B3: 6.12067
  Sterimol/B4: 8.26384  Sterimol/L: 19.6963 
 
 Surface and Volume Properties
  Accessible surface: 677.381  Positive charged surface: 526.337  Negative charged surface: 145.654  Volume: 369.875
  Hydrophobic surface: 590.974  Hydrophilic surface: 86.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03699681
PUBCHEM-ZINC06385431