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PUBCHEM-ZINC05999494

 MMsINC code: MMs03483539
Type: Neutral
Formula: C24H29N4O2+
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCNC(=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C24H28N4O2/c1-28-21-13-12-19(26-24(30)18-10-6-3-7-11-18)16-20(21)27-22(28)14-15-25-23(29)17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3,(H2,25,26,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.53813  SlogP: 3.84287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312973  Sterimol/B1: 2.44072  Sterimol/B2: 2.46428  Sterimol/B3: 4.55543
  Sterimol/B4: 6.60371  Sterimol/L: 24.6408 
 
 Surface and Volume Properties
  Accessible surface: 734.312  Positive charged surface: 515.813  Negative charged surface: 218.5  Volume: 407.5
  Hydrophobic surface: 595.995  Hydrophilic surface: 138.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.