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ACROSORGANICS-ZINC03878686

 MMsINC code: MMs00016283
Type: Neutral
Formula: C20H20N3O+
SMILES:   O1C2=CC(=[N+](CC)CC)C=CC2=Nc2c3c(cccc3)c(N)cc12
InChI:   InChI=1/C20H19N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12,21H,3-4H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.4 g/mol  logS: -6.1349  SlogP: 3.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195994  Sterimol/B1: 2.28903  Sterimol/B2: 3.55031  Sterimol/B3: 4.26876
  Sterimol/B4: 6.23611  Sterimol/L: 16.9363 
 
 Surface and Volume Properties
  Accessible surface: 580.279  Positive charged surface: 368.205  Negative charged surface: 199.595  Volume: 317.875
  Hydrophobic surface: 466.262  Hydrophilic surface: 114.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.