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PUBCHEM-ZINC03694478

 MMsINC code: MMs03045349
Type: Neutral
Formula: C21H30N4
SMILES:   n1n(c2NCCCCc2c1CN1CCCCC1)-c1cc(ccc1C)C
InChI:   InChI=1/C21H30N4/c1-16-9-10-17(2)20(14-16)25-21-18(8-4-5-11-22-21)19(23-25)15-24-12-6-3-7-13-24/h9-10,14,22H,3-8,11-13,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=147.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.499 g/mol  logS: -3.64683  SlogP: 4.48961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981523  Sterimol/B1: 3.15663  Sterimol/B2: 4.65493  Sterimol/B3: 4.7915
  Sterimol/B4: 6.99297  Sterimol/L: 16.255 
 
 Surface and Volume Properties
  Accessible surface: 612.572  Positive charged surface: 467.057  Negative charged surface: 145.515  Volume: 360.125
  Hydrophobic surface: 576.916  Hydrophilic surface: 35.656
 
 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


MMs03045350
PUBCHEM-ZINC03694478