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ASINEX-ZINC01229430

 MMsINC code: MMs00233300
Type: Neutral
Formula: C20H30N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCCCCC1
InChI:   InChI=1/C20H30N2/c1-2-7-13-20(12-6-1)22-17-15-21(16-18-22)14-8-11-19-9-4-3-5-10-19/h3-5,8-11,20H,1-2,6-7,12-18H2/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.79524  SlogP: 4.0402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807298  Sterimol/B1: 2.25752  Sterimol/B2: 3.55364  Sterimol/B3: 4.30123
  Sterimol/B4: 7.09379  Sterimol/L: 17.2329 
 
 Surface and Volume Properties
  Accessible surface: 596.158  Positive charged surface: 438.676  Negative charged surface: 157.482  Volume: 333.125
  Hydrophobic surface: 577.51  Hydrophilic surface: 18.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00233301
ASINEX-ZINC01229430