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PUBCHEM-ZINC06404485

 MMsINC code: MMs03708979
Type: Neutral
Formula: C24H27N4O2+
SMILES:   O=C(N\C(=C/c1ccc(cc1)C)\C(=O)NCCC[n+]1cc[nH]c1)c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O2/c1-18-4-8-20(9-5-18)16-22(27-23(29)21-10-6-19(2)7-11-21)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H2,26,27,29,30)/p+1/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.46064  SlogP: 3.16284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325409  Sterimol/B1: 2.47403  Sterimol/B2: 3.19429  Sterimol/B3: 3.95755
  Sterimol/B4: 10.9219  Sterimol/L: 20.5454 
 
 Surface and Volume Properties
  Accessible surface: 738.413  Positive charged surface: 512.989  Negative charged surface: 225.423  Volume: 407.75
  Hydrophobic surface: 568.874  Hydrophilic surface: 169.539
 
 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.