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PUBCHEM-ZINC06268586

 MMsINC code: MMs03649399
Type: Neutral
Formula: C19H26N4
SMILES:   n1cccc(C)c1C(N1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26N4/c1-15-5-4-10-21-18(15)19(23-13-11-20-12-14-23)16-6-8-17(9-7-16)22(2)3/h4-10,19-20H,11-14H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -1.92267  SlogP: 2.54612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197251  Sterimol/B1: 1.969  Sterimol/B2: 3.34868  Sterimol/B3: 6.77312
  Sterimol/B4: 8.36725  Sterimol/L: 14.1658 
 
 Surface and Volume Properties
  Accessible surface: 575.411  Positive charged surface: 467.968  Negative charged surface: 107.442  Volume: 330.125
  Hydrophobic surface: 542.123  Hydrophilic surface: 33.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03649400
PUBCHEM-ZINC06268586