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NANOSIN-ZINC04420152

 MMsINC code: MMs02206491
Type: Neutral
Formula: C27H31N5O6
SMILES:   O(C(=O)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])Nc2ccc(cc2)C(OCCCC)=O
)cc1)CCCC
InChI:   InChI=1/C27H31N5O6/c1-4-6-16-37-25(33)19-8-12-21(13-9-19)29-24-23(32(35)36)18(3)28-27(31-24)30-22-14-10-20(11-15-22)26(34)38-17-7-5-2/h8-15H,4-7,16-17H2,1-3H3,(H2,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.574 g/mol  logS: -8.39686  SlogP: 6.09422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169901  Sterimol/B1: 2.27825  Sterimol/B2: 3.15588  Sterimol/B3: 3.719
  Sterimol/B4: 15.0724  Sterimol/L: 23.1657 
 
 Surface and Volume Properties
  Accessible surface: 915.946  Positive charged surface: 581.413  Negative charged surface: 334.533  Volume: 491.125
  Hydrophobic surface: 670.745  Hydrophilic surface: 245.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.