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PUBCHEM-ZINC05804308

 MMsINC code: MMs03392408
Type: Neutral
Formula: C24H24N5O2+
SMILES:   O=C1N(C\C=C\c2ccccc2)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C24H23N5O2/c1-17-9-6-7-13-19(17)27-15-16-28-20-21(25-23(27)28)26(2)24(31)29(22(20)30)14-8-12-18-10-4-3-5-11-18/h3-13H,14-16H2,1-2H3/p+1/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.489 g/mol  logS: -5.59998  SlogP: 3.75412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101426  Sterimol/B1: 2.74051  Sterimol/B2: 2.7719  Sterimol/B3: 6.18591
  Sterimol/B4: 7.59512  Sterimol/L: 20.036 
 
 Surface and Volume Properties
  Accessible surface: 706.513  Positive charged surface: 472.57  Negative charged surface: 233.943  Volume: 402.5
  Hydrophobic surface: 592.05  Hydrophilic surface: 114.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.