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PUBCHEM-ZINC06764075

 MMsINC code: MMs03857616
Type: Neutral
Formula: C23H36N4O+2
SMILES:   O=C(NCC[NH+]1C(CCCC1C)C)c1cc2[nH]c[n+](c2cc1)C1CCCCC1
InChI:   InChI=1/C23H34N4O/c1-17-7-6-8-18(2)26(17)14-13-24-23(28)19-11-12-22-21(15-19)25-16-27(22)20-9-4-3-5-10-20/h11-12,15-18,20H,3-10,13-14H2,1-2H3,(H,24,28)/p+2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -4.57354  SlogP: 2.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452715  Sterimol/B1: 2.30145  Sterimol/B2: 3.69066  Sterimol/B3: 3.84765
  Sterimol/B4: 6.6829  Sterimol/L: 21.5389 
 
 Surface and Volume Properties
  Accessible surface: 707.894  Positive charged surface: 555.953  Negative charged surface: 151.941  Volume: 411.375
  Hydrophobic surface: 566.154  Hydrophilic surface: 141.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.