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NCID-ZINC04934239

 MMsINC code: MMs02417047
Type: Neutral
Formula: C36H42N6O2
SMILES:   O=C(Nc1ccc(cc1)-c1ccccc1)NCCCN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)-
c1ccccc1
InChI:   InChI=1/C36H42N6O2/c43-35(39-33-17-13-31(14-18-33)29-9-3-1-4-10-29)37-21-7-23-41-25-27-42(28-26-41)24-8-22-38-36(44)40-34-19-15-32(16-20-34)30-11-5-2-6-12-30/h1-6,9-20H,7-8,21-28H2,(H2,37,39,43)(H2,38,40,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.772 g/mol  logS: -8.46676  SlogP: 6.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117149  Sterimol/B1: 3.46164  Sterimol/B2: 3.59541  Sterimol/B3: 5.09589
  Sterimol/B4: 8.56645  Sterimol/L: 36.5294 
 
 Surface and Volume Properties
  Accessible surface: 1052.43  Positive charged surface: 684.849  Negative charged surface: 347.05  Volume: 599.375
  Hydrophobic surface: 918.775  Hydrophilic surface: 133.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02417048
NCID-ZINC04934239