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PUBCHEM-ZINC05863002

 MMsINC code: MMs03422673
Type: Neutral
Formula: C20H30N2
SMILES:   N1(CCN(CC1)C\C=C/c1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C20H30N2/c1-18-9-11-20(12-10-18)22-16-14-21(15-17-22)13-5-8-19-6-3-2-4-7-19/h2-8,18,20H,9-17H2,1H3/b8-5-/t18-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.79524  SlogP: 3.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581066  Sterimol/B1: 2.18845  Sterimol/B2: 3.70016  Sterimol/B3: 4.78921
  Sterimol/B4: 4.79766  Sterimol/L: 17.1335 
 
 Surface and Volume Properties
  Accessible surface: 586.078  Positive charged surface: 431.208  Negative charged surface: 154.871  Volume: 331.125
  Hydrophobic surface: 551.01  Hydrophilic surface: 35.068
 
 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


MMs03422674
PUBCHEM-ZINC05863002