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PUBCHEM-ZINC05924236

MMsINC code: MMs03445524

Type: Neutral
Formula: C23H29N4O2+
SMILES:   O=C(NC(CCC)c1[n+](c2c([nH]1)cccc2)CC(=O)NCCC)c1ccccc1
InChI:   InChI=1/C23H28N4O2/c1-3-10-19(26-23(29)17-11-6-5-7-12-17)22-25-18-13-8-9-14-20(18)27(22)16-21(28)24-15-4-2/h5-9,11-14,19H,3-4,10,15-16H2,1-2H3,(H2,24,26,28,29)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.1658  SlogP: 3.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902907  Sterimol/B1: 2.37799  Sterimol/B2: 2.52098  Sterimol/B3: 5.88524
  Sterimol/B4: 11.2792  Sterimol/L: 18.5861 
 
 Surface and Volume Properties
  Accessible surface: 705.895  Positive charged surface: 461.877  Negative charged surface: 244.018  Volume: 398.375
  Hydrophobic surface: 567.878  Hydrophilic surface: 138.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.