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NCID-ZINC05179277

 MMsINC code: MMs02445689
Type: Neutral
Formula: C30H38N4O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCN1CCCCC1)=O)C)C(C(OCCN1CCCCC1)=O)=C(
N)C(=O)C=2C
InChI:   InChI=1/C30H38N4O6/c1-19-9-10-21(29(36)38-17-15-33-11-5-3-6-12-33)24-27(19)40-28-20(2)26(35)23(31)22(25(28)32-24)30(37)39-18-16-34-13-7-4-8-14-34/h9-10H,3-8,11-18,31H2,1-2H3

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Potential Energy
Epot(MMFF94)=134.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.656 g/mol  logS: -5.95523  SlogP: 3.20122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173355  Sterimol/B1: 2.21933  Sterimol/B2: 2.99628  Sterimol/B3: 7.0253
  Sterimol/B4: 12.7649  Sterimol/L: 18.0266 
 
 Surface and Volume Properties
  Accessible surface: 855.799  Positive charged surface: 655.25  Negative charged surface: 200.549  Volume: 528.375
  Hydrophobic surface: 725.493  Hydrophilic surface: 130.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02445690
NCID-ZINC05179277