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PUBCHEM-ZINC03695051

 MMsINC code: MMs03045552
Type: Neutral
Formula: C22H32N4
SMILES:   n1n(c2NCCCCc2c1CCN1CCCCC1)-c1ccc(cc1)CC
InChI:   InChI=1/C22H32N4/c1-2-18-9-11-19(12-10-18)26-22-20(8-4-5-14-23-22)21(24-26)13-17-25-15-6-3-7-16-25/h9-12,23H,2-8,13-17H2,1H3

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Potential Energy
Epot(MMFF94)=133.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.526 g/mol  logS: -4.06305  SlogP: 4.21121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568646  Sterimol/B1: 2.30975  Sterimol/B2: 2.67119  Sterimol/B3: 4.29227
  Sterimol/B4: 9.48179  Sterimol/L: 18.9444 
 
 Surface and Volume Properties
  Accessible surface: 658.645  Positive charged surface: 504.566  Negative charged surface: 154.079  Volume: 376.25
  Hydrophobic surface: 603.011  Hydrophilic surface: 55.634
 
 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


MMs03045553
PUBCHEM-ZINC03695051