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CHEMBRIDGE-ZINC02498199

 MMsINC code: MMs00711692
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CCCCC1)C1CCN(CC1)C(CCc1ccccc1)C
InChI:   InChI=1/C20H32N2/c1-18(10-11-19-8-4-2-5-9-19)21-16-12-20(13-17-21)22-14-6-3-7-15-22/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.0512  SlogP: 3.95797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727621  Sterimol/B1: 2.15959  Sterimol/B2: 2.36669  Sterimol/B3: 4.77635
  Sterimol/B4: 8.35018  Sterimol/L: 17.3823 
 
 Surface and Volume Properties
  Accessible surface: 586.652  Positive charged surface: 438.972  Negative charged surface: 147.68  Volume: 337.375
  Hydrophobic surface: 567.052  Hydrophilic surface: 19.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00711693
CHEMBRIDGE-ZINC02498199