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PUBCHEM-ZINC03694411

 MMsINC code: MMs03045321
Type: Neutral
Formula: C21H30N4
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C21H30N4/c1-3-24-13-10-17(11-14-24)20-19-9-4-5-12-22-21(19)25(23-20)18-8-6-7-16(2)15-18/h6-8,15,17,22H,3-5,9-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.499 g/mol  logS: -3.54783  SlogP: 4.12819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079489  Sterimol/B1: 2.9895  Sterimol/B2: 4.39704  Sterimol/B3: 4.97494
  Sterimol/B4: 8.29981  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 634.026  Positive charged surface: 476.523  Negative charged surface: 157.503  Volume: 356.625
  Hydrophobic surface: 582.797  Hydrophilic surface: 51.229
 
 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


MMs03045322
PUBCHEM-ZINC03694411