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PUBCHEM-ZINC05907569

 MMsINC code: MMs03439348
Type: Neutral
Formula: C23H27N4O3+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H26N4O3/c1-29-18-7-4-16(5-8-18)23(28)24-17-6-9-21-20(13-17)25-22-15-26(10-11-27(21)22)14-19-3-2-12-30-19/h4-9,13,19H,2-3,10-12,14-15H2,1H3,(H,24,28)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.2417  SlogP: 3.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196282  Sterimol/B1: 3.19934  Sterimol/B2: 4.24957  Sterimol/B3: 4.44301
  Sterimol/B4: 5.29222  Sterimol/L: 23.7038 
 
 Surface and Volume Properties
  Accessible surface: 714.9  Positive charged surface: 544.701  Negative charged surface: 170.198  Volume: 392.125
  Hydrophobic surface: 592.693  Hydrophilic surface: 122.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.