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PUBCHEM-ZINC03694354

 MMsINC code: MMs03045298
Type: Neutral
Formula: C21H30N4
SMILES:   n1n(c2NCCCCc2c1CCN1CCCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C21H30N4/c1-17-8-7-9-18(16-17)25-21-19(10-3-4-12-22-21)20(23-25)11-15-24-13-5-2-6-14-24/h7-9,16,22H,2-6,10-15H2,1H3

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Potential Energy
Epot(MMFF94)=133.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.499 g/mol  logS: -3.54783  SlogP: 3.95726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071319  Sterimol/B1: 2.12604  Sterimol/B2: 2.41806  Sterimol/B3: 4.39798
  Sterimol/B4: 10.1285  Sterimol/L: 17.3494 
 
 Surface and Volume Properties
  Accessible surface: 637.646  Positive charged surface: 480.492  Negative charged surface: 157.154  Volume: 360.75
  Hydrophobic surface: 602.869  Hydrophilic surface: 34.777
 
 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


MMs03045299
PUBCHEM-ZINC03694354