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CHEMBRIDGE-ZINC04725156

 MMsINC code: MMs00780374
Type: Neutral
Formula: C22H30N2
SMILES:   N1(CCN(CC1)Cc1c2c(ccc1)cccc2)C1CCCCCC1
InChI:   InChI=1/C22H30N2/c1-2-4-12-21(11-3-1)24-16-14-23(15-17-24)18-20-10-7-9-19-8-5-6-13-22(19)20/h5-10,13,21H,1-4,11-12,14-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -5.1673  SlogP: 4.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121404  Sterimol/B1: 2.41536  Sterimol/B2: 3.29251  Sterimol/B3: 5.17281
  Sterimol/B4: 7.13332  Sterimol/L: 15.743 
 
 Surface and Volume Properties
  Accessible surface: 593.974  Positive charged surface: 424.922  Negative charged surface: 159.647  Volume: 347.75
  Hydrophobic surface: 586.409  Hydrophilic surface: 7.5650000000001
 
 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


MMs00780375
CHEMBRIDGE-ZINC04725156