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PUBCHEM-ZINC06268554

 MMsINC code: MMs03649366
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.82 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: 0.189966  Sterimol/B1: 1.96905  Sterimol/B2: 3.2902  Sterimol/B3: 6.73444
  Sterimol/B4: 8.49424  Sterimol/L: 14.1856 
 
 Surface and Volume Properties
  Accessible surface: 571.631  Positive charged surface: 464.376  Negative charged surface: 107.255  Volume: 328.75
  Hydrophobic surface: 537.454  Hydrophilic surface: 34.177
 
 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


MMs03649367
PUBCHEM-ZINC06268554