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PUBCHEM-ZINC03695376

 MMsINC code: MMs03045700
Type: Neutral
Formula: C19H26N4
SMILES:   n1n(c2NCCc2c1C1CCN(CC1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C19H26N4/c1-3-22-11-8-15(9-12-22)18-17-7-10-20-19(17)23(21-18)16-6-4-5-14(2)13-16/h4-6,13,15,20H,3,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -3.14429  SlogP: 3.34799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735059  Sterimol/B1: 3.07758  Sterimol/B2: 3.68982  Sterimol/B3: 4.37364
  Sterimol/B4: 8.58401  Sterimol/L: 16.2536 
 
 Surface and Volume Properties
  Accessible surface: 601.63  Positive charged surface: 452.064  Negative charged surface: 149.567  Volume: 325.5
  Hydrophobic surface: 537.366  Hydrophilic surface: 64.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03045701
PUBCHEM-ZINC03695376