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ASINEX-ZINC04031578

MMsINC code: MMs00297648

Type: Neutral
Formula: C21H26N3O4+
SMILES:   O=C(c1cc([N+](=O)[O-])ccc1NC(=O)C[N+](CC)(CC)CC)c1ccccc1
InChI:   InChI=1/C21H25N3O4/c1-4-24(5-2,6-3)15-20(25)22-19-13-12-17(23(27)28)14-18(19)21(26)16-10-8-7-9-11-16/h7-14H,4-6,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=185.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -5.19915  SlogP: 3.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130382  Sterimol/B1: 2.89233  Sterimol/B2: 4.18444  Sterimol/B3: 5.20016
  Sterimol/B4: 8.78914  Sterimol/L: 15.7101 
 
 Surface and Volume Properties
  Accessible surface: 612.174  Positive charged surface: 348.448  Negative charged surface: 263.726  Volume: 368.375
  Hydrophobic surface: 414.541  Hydrophilic surface: 197.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.