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PUBCHEM-ZINC03695107

 MMsINC code: MMs03045581
Type: Neutral
Formula: C21H30N4
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)C)-c1ccc(cc1)CC
InChI:   InChI=1/C21H30N4/c1-3-16-7-9-18(10-8-16)25-21-19(6-4-5-13-22-21)20(23-25)17-11-14-24(2)15-12-17/h7-10,17,22H,3-6,11-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.499 g/mol  logS: -3.73584  SlogP: 3.99204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718431  Sterimol/B1: 2.3143  Sterimol/B2: 2.89464  Sterimol/B3: 4.3473
  Sterimol/B4: 9.66511  Sterimol/L: 17.2464 
 
 Surface and Volume Properties
  Accessible surface: 641.338  Positive charged surface: 500.081  Negative charged surface: 141.257  Volume: 360
  Hydrophobic surface: 589.423  Hydrophilic surface: 51.915
 
 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


MMs03045582
PUBCHEM-ZINC03695107