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PUBCHEM-ZINC05389569

 MMsINC code: MMs03255476
Type: Neutral
Formula: C19H35N5
SMILES:   n1c2cccc1C(NCCCN(CCCNC2C)CCN(C)C)C
InChI:   InChI=1/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.524 g/mol  logS: -0.91616  SlogP: 2.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.526728  Sterimol/B1: 3.15612  Sterimol/B2: 4.25002  Sterimol/B3: 5.52237
  Sterimol/B4: 8.5328  Sterimol/L: 11.7449 
 
 Surface and Volume Properties
  Accessible surface: 542.974  Positive charged surface: 442.419  Negative charged surface: 100.555  Volume: 358
  Hydrophobic surface: 503.293  Hydrophilic surface: 39.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03255477
PUBCHEM-ZINC05389569