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PUBCHEM-ZINC03690238

 MMsINC code: MMs03043503
Type: Neutral
Formula: C20H24N2
SMILES:   [nH]1c2c(cccc2)c(CCCCN)c1-c1ccc(cc1C)C
InChI:   InChI=1/C20H24N2/c1-14-10-11-16(15(2)13-14)20-18(8-5-6-12-21)17-7-3-4-9-19(17)22-20/h3-4,7,9-11,13,22H,5-6,8,12,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -5.14773  SlogP: 4.73311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169419  Sterimol/B1: 3.20242  Sterimol/B2: 3.58135  Sterimol/B3: 4.83954
  Sterimol/B4: 9.29286  Sterimol/L: 14.7151 
 
 Surface and Volume Properties
  Accessible surface: 581.959  Positive charged surface: 395.169  Negative charged surface: 183.055  Volume: 317.25
  Hydrophobic surface: 492.561  Hydrophilic surface: 89.398
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043504
PUBCHEM-ZINC03690238