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PUBCHEM-ZINC05933808

 MMsINC code: MMs03451691
Type: Neutral
Formula: C23H32N6
SMILES:   n1c2c(ccc1)c(cc1c2nccc1)CN1CCCNCCNCCCNCC1
InChI:   InChI=1/C23H32N6/c1-5-19-17-20(21-6-2-11-28-23(21)22(19)27-10-1)18-29-15-4-9-25-13-12-24-7-3-8-26-14-16-29/h1-2,5-6,10-11,17,24-26H,3-4,7-9,12-16,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=308.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.551 g/mol  logS: -2.28661  SlogP: 2.414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194559  Sterimol/B1: 2.52876  Sterimol/B2: 2.82701  Sterimol/B3: 6.00516
  Sterimol/B4: 9.25794  Sterimol/L: 14.8646 
 
 Surface and Volume Properties
  Accessible surface: 610.295  Positive charged surface: 489.898  Negative charged surface: 115.011  Volume: 397.25
  Hydrophobic surface: 525.974  Hydrophilic surface: 84.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03451692
PUBCHEM-ZINC05933808