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PUBCHEM-ZINC05695852

 MMsINC code: MMs03351559
Type: Neutral
Formula: C24H24N5O2+
SMILES:   O=C1N(CCCc2ccccc2)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)C)C
InChI:   InChI=1/C24H23N5O2/c1-17-16-28-20-21(25-23(28)29(17)19-13-7-4-8-14-19)26(2)24(31)27(22(20)30)15-9-12-18-10-5-3-6-11-18/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.489 g/mol  logS: -5.51922  SlogP: 3.49729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685808  Sterimol/B1: 2.13439  Sterimol/B2: 3.08576  Sterimol/B3: 5.25528
  Sterimol/B4: 9.09165  Sterimol/L: 19.8452 
 
 Surface and Volume Properties
  Accessible surface: 706.322  Positive charged surface: 474.534  Negative charged surface: 231.789  Volume: 401.75
  Hydrophobic surface: 593.699  Hydrophilic surface: 112.623
 
 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.