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PUBCHEM-ZINC03695392

 MMsINC code: MMs03045712
Type: Neutral
Formula: C19H26N4
SMILES:   n1n(c2NCCc2c1C1N(CCCC1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C19H26N4/c1-3-22-12-5-4-9-17(22)18-16-10-11-20-19(16)23(21-18)15-8-6-7-14(2)13-15/h6-8,13,17,20H,3-5,9-12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -3.41003  SlogP: 3.79109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166045  Sterimol/B1: 2.50791  Sterimol/B2: 2.77932  Sterimol/B3: 6.61075
  Sterimol/B4: 8.88624  Sterimol/L: 14.645 
 
 Surface and Volume Properties
  Accessible surface: 580.956  Positive charged surface: 426.627  Negative charged surface: 154.329  Volume: 327.125
  Hydrophobic surface: 516.62  Hydrophilic surface: 64.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03045713
PUBCHEM-ZINC03695392