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PUBCHEM-ZINC06757140

 MMsINC code: MMs03852852
Type: Neutral
Formula: C23H31N4O2+
SMILES:   O(CC(O)C[n+]1c2c(n(CCN3CCCCC3)c1N)cccc2)c1ccccc1
InChI:   InChI=1/C23H30N4O2/c24-23-26(16-15-25-13-7-2-8-14-25)21-11-5-6-12-22(21)27(23)17-19(28)18-29-20-9-3-1-4-10-20/h1,3-6,9-12,19,24,28H,2,7-8,13-18H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.18505  SlogP: 2.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410445  Sterimol/B1: 3.28429  Sterimol/B2: 3.52247  Sterimol/B3: 4.06357
  Sterimol/B4: 7.73614  Sterimol/L: 21.8568 
 
 Surface and Volume Properties
  Accessible surface: 714.679  Positive charged surface: 503.831  Negative charged surface: 210.848  Volume: 403
  Hydrophobic surface: 610.922  Hydrophilic surface: 103.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs03852853
PUBCHEM-ZINC06757140