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PUBCHEM-ZINC02032834

 MMsINC code: MMs02859592
Type: Neutral
Formula: C18H26N2
SMILES:   n1(c2c(CCCC2(CCNC)C)c2c1cccc2)CC
InChI:   InChI=1/C18H26N2/c1-4-20-16-10-6-5-8-14(16)15-9-7-11-18(2,17(15)20)12-13-19-3/h5-6,8,10,19H,4,7,9,11-13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -3.02985  SlogP: 4.13107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936039  Sterimol/B1: 2.37716  Sterimol/B2: 2.53777  Sterimol/B3: 4.29745
  Sterimol/B4: 8.37807  Sterimol/L: 15.1927 
 
 Surface and Volume Properties
  Accessible surface: 508.99  Positive charged surface: 375.981  Negative charged surface: 127.788  Volume: 297.875
  Hydrophobic surface: 452.544  Hydrophilic surface: 56.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02859593
PUBCHEM-ZINC02032834