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PUBCHEM-ZINC06870514

 MMsINC code: MMs03884252
Type: Ionized
Formula: C24H28N5O+
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCC[NH+](C)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H27N5O/c1-4-30-20-12-10-19(11-13-20)29-16-21(18-8-6-5-7-9-18)22-23(25-14-15-28(2)3)26-17-27-24(22)29/h5-13,16-17H,4,14-15H2,1-3H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.31776  SlogP: 3.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228383  Sterimol/B1: 3.37821  Sterimol/B2: 3.47927  Sterimol/B3: 4.31105
  Sterimol/B4: 7.85784  Sterimol/L: 21.6097 
 
 Surface and Volume Properties
  Accessible surface: 740.583  Positive charged surface: 545.753  Negative charged surface: 190.155  Volume: 416
  Hydrophobic surface: 588.191  Hydrophilic surface: 152.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03884251
PUBCHEM-ZINC06870514