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PUBCHEM-ZINC05721561

 MMsINC code: MMs03359175
Type: Neutral
Formula: C21H26N4O
SMILES:   OCCN1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C21H26N4O/c1-16-20(18-4-2-3-5-19(18)23-16)21(17-6-8-22-9-7-17)25-12-10-24(11-13-25)14-15-26/h2-9,21,23,26H,10-15H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -2.21357  SlogP: 2.66612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277953  Sterimol/B1: 2.33429  Sterimol/B2: 5.81094  Sterimol/B3: 6.42701
  Sterimol/B4: 8.16578  Sterimol/L: 14.1345 
 
 Surface and Volume Properties
  Accessible surface: 600.878  Positive charged surface: 465.434  Negative charged surface: 134.242  Volume: 357
  Hydrophobic surface: 506.636  Hydrophilic surface: 94.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03359176
PUBCHEM-ZINC05721561