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NCID-ZINC01745217

 MMsINC code: MMs02360554
Type: Neutral
Formula: C26H34N2O
SMILES:   O=C(C(N1CCCCC1)C(NC1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H34N2O/c29-26(22-15-7-2-8-16-22)25(28-19-11-4-12-20-28)24(21-13-5-1-6-14-21)27-23-17-9-3-10-18-23/h1-2,5-8,13-16,23-25,27H,3-4,9-12,17-20H2/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.571 g/mol  logS: -5.34781  SlogP: 5.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373199  Sterimol/B1: 2.41777  Sterimol/B2: 4.10927  Sterimol/B3: 8.48619
  Sterimol/B4: 9.67889  Sterimol/L: 13.9154 
 
 Surface and Volume Properties
  Accessible surface: 664.047  Positive charged surface: 462.398  Negative charged surface: 201.649  Volume: 417
  Hydrophobic surface: 652.365  Hydrophilic surface: 11.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02360555
NCID-ZINC01745217