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PUBCHEM-ZINC05804598

 MMsINC code: MMs03392584
Type: Ionized
Formula: C25H28N4O2+2
SMILES:   o1c2nc[n+](CCC[NH+]3CCOCC3)c(N)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H26N4O2/c26-24-22-21(19-8-3-1-4-9-19)23(20-10-5-2-6-11-20)31-25(22)27-18-29(24)13-7-12-28-14-16-30-17-15-28/h1-6,8-11,18,26H,7,12-17H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -7.58764  SlogP: 2.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759812  Sterimol/B1: 2.55086  Sterimol/B2: 3.58166  Sterimol/B3: 5.02903
  Sterimol/B4: 9.05579  Sterimol/L: 20.0121 
 
 Surface and Volume Properties
  Accessible surface: 723.052  Positive charged surface: 526.108  Negative charged surface: 193.323  Volume: 416.75
  Hydrophobic surface: 583.835  Hydrophilic surface: 139.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03392583
PUBCHEM-ZINC05804598