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CHEMBRIDGE-ZINC04724381

 MMsINC code: MMs00779995
Type: Neutral
Formula: C21H28N2
SMILES:   N1(CCN(CC1)Cc1c2c(ccc1)cccc2)C1CCCCC1
InChI:   InChI=1/C21H28N2/c1-2-10-20(11-3-1)23-15-13-22(14-16-23)17-19-9-6-8-18-7-4-5-12-21(18)19/h4-9,12,20H,1-3,10-11,13-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -4.65208  SlogP: 4.5565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149076  Sterimol/B1: 2.43375  Sterimol/B2: 3.79153  Sterimol/B3: 4.95889
  Sterimol/B4: 7.12544  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 576.235  Positive charged surface: 413.733  Negative charged surface: 153.097  Volume: 334.5
  Hydrophobic surface: 568.671  Hydrophilic surface: 7.564
 
 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


MMs00779996
CHEMBRIDGE-ZINC04724381