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NCID-ZINC04522528

 MMsINC code: MMs02389233
Type: Neutral
Formula: C29H45N3
SMILES:   N(CCCC)(CCCC)c1ccc(cc1)C(=N)c1ccc(N(CCCC)CCCC)cc1
InChI:   InChI=1/C29H45N3/c1-5-9-21-31(22-10-6-2)27-17-13-25(14-18-27)29(30)26-15-19-28(20-16-26)32(23-11-7-3)24-12-8-4/h13-20,30H,5-12,21-24H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.7 g/mol  logS: -7.69007  SlogP: 7.91597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087878  Sterimol/B1: 2.08149  Sterimol/B2: 2.85887  Sterimol/B3: 8.06921
  Sterimol/B4: 9.59935  Sterimol/L: 21.2331 
 
 Surface and Volume Properties
  Accessible surface: 869.392  Positive charged surface: 634.234  Negative charged surface: 235.158  Volume: 502.25
  Hydrophobic surface: 711.377  Hydrophilic surface: 158.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.