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NANOSIN-ZINC01920385

MMsINC code: MMs02199964

Type: Neutral
Formula: C18H26N2O3
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\C1CCC(CC1)CCCCC
InChI:   InChI=1/C18H26N2O3/c1-2-3-4-6-14-9-11-16(12-10-14)19-13-15-7-5-8-17(18(15)21)20(22)23/h5,7-8,13-14,16,21H,2-4,6,9-12H2,1H3/b19-13+/t14-,16+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -5.96128  SlogP: 4.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641089  Sterimol/B1: 3.40899  Sterimol/B2: 4.29862  Sterimol/B3: 4.30422
  Sterimol/B4: 7.35371  Sterimol/L: 17.5491 
 
 Surface and Volume Properties
  Accessible surface: 596.458  Positive charged surface: 405.567  Negative charged surface: 190.891  Volume: 322.5
  Hydrophobic surface: 472.963  Hydrophilic surface: 123.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.