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NCID-ZINC05179277

 MMsINC code: MMs02445690
Type: Ionized
Formula: C30H40N4O6+2
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCC[NH+]1CCCCC1)=O)C)C(C(OCC[NH+]1CCCCC
1)=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/p+2

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Potential Energy
Epot(MMFF94)=99.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.672 g/mol  logS: -5.90645  SlogP: 0.36702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243048  Sterimol/B1: 2.37606  Sterimol/B2: 3.75893  Sterimol/B3: 9.16622
  Sterimol/B4: 9.86845  Sterimol/L: 16.8673 
 
 Surface and Volume Properties
  Accessible surface: 860.44  Positive charged surface: 685.18  Negative charged surface: 175.26  Volume: 537.125
  Hydrophobic surface: 700.367  Hydrophilic surface: 160.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02445689
NCID-ZINC05179277