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CHEMBRIDGE-ZINC04724609

 MMsINC code: MMs00780107
Type: Neutral
Formula: C20H26N2
SMILES:   N1(CCN(CC1)Cc1c2c(ccc1)cccc2)C1CCCC1
InChI:   InChI=1/C20H26N2/c1-4-11-20-17(6-1)7-5-8-18(20)16-21-12-14-22(15-13-21)19-9-2-3-10-19/h1,4-8,11,19H,2-3,9-10,12-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.13686  SlogP: 4.1664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108332  Sterimol/B1: 2.25573  Sterimol/B2: 2.93935  Sterimol/B3: 5.4318
  Sterimol/B4: 7.07316  Sterimol/L: 15.7689 
 
 Surface and Volume Properties
  Accessible surface: 555.175  Positive charged surface: 410.055  Negative charged surface: 137.039  Volume: 317.625
  Hydrophobic surface: 547.59  Hydrophilic surface: 7.5849999999999
 
 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


MMs00780108
CHEMBRIDGE-ZINC04724609