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PUBCHEM-ZINC03604658

 MMsINC code: MMs03020059
Type: Neutral
Formula: C21H28N2
SMILES:   N1(CCN(CC1)C)CCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H28N2/c1-22-15-17-23(18-16-22)14-8-13-21(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21H,8,13-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.72398  SlogP: 3.8461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112132  Sterimol/B1: 3.3755  Sterimol/B2: 4.21684  Sterimol/B3: 4.4993
  Sterimol/B4: 6.42625  Sterimol/L: 17.339 
 
 Surface and Volume Properties
  Accessible surface: 615.287  Positive charged surface: 457.936  Negative charged surface: 157.351  Volume: 340.75
  Hydrophobic surface: 610.153  Hydrophilic surface: 5.134
 
 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


MMs03020060
PUBCHEM-ZINC03604658