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PUBCHEM-ZINC03686154

 MMsINC code: MMs03041508
Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1cc(cc(c1)C)C)c(ccc2C)C
InChI:   InChI=1/C22H28N2/c1-14-11-15(2)13-18(12-14)22-19(7-5-6-10-23)20-16(3)8-9-17(4)21(20)24-22/h8-9,11-13,24H,5-7,10,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -5.78212  SlogP: 5.34995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178513  Sterimol/B1: 3.85079  Sterimol/B2: 5.09258  Sterimol/B3: 5.30965
  Sterimol/B4: 8.04504  Sterimol/L: 14.0488 
 
 Surface and Volume Properties
  Accessible surface: 630.699  Positive charged surface: 419.907  Negative charged surface: 205.576  Volume: 352
  Hydrophobic surface: 548.689  Hydrophilic surface: 82.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041509
PUBCHEM-ZINC03686154