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NANOSIN-ZINC04750632

MMsINC code: MMs02211755

Type: Neutral
Formula: C25H28N3O2+
SMILES:   O=[N+]([O-])c1cc2c(N(C)\C(=C\C=C\C3=[N+](c4c(cccc4)C3(C)C)C)
\C2(C)C)cc1
InChI:   InChI=1/C25H28N3O2/c1-24(2)18-10-7-8-11-20(18)26(5)22(24)12-9-13-23-25(3,4)19-16-17(28(29)30)14-15-21(19)27(23)6/h7-16H,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=189.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -6.47413  SlogP: 5.4685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378347  Sterimol/B1: 2.38334  Sterimol/B2: 4.17987  Sterimol/B3: 4.88314
  Sterimol/B4: 6.44007  Sterimol/L: 19.7804 
 
 Surface and Volume Properties
  Accessible surface: 663.532  Positive charged surface: 401.835  Negative charged surface: 261.697  Volume: 406.875
  Hydrophobic surface: 523.832  Hydrophilic surface: 139.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1

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Ions/Tautomers related molecules: no related molecules available.