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PUBCHEM-ZINC06389783

 MMsINC code: MMs03702043
Type: Neutral
Formula: C21H26N4O
SMILES:   OCCN1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C21H26N4O/c1-16-20(18-6-2-3-7-19(18)23-16)21(17-5-4-8-22-15-17)25-11-9-24(10-12-25)13-14-26/h2-8,15,21,23,26H,9-14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.317 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: 0.199142  Sterimol/B1: 2.32931  Sterimol/B2: 5.45805  Sterimol/B3: 6.78834
  Sterimol/B4: 6.89761  Sterimol/L: 14.767 
 
 Surface and Volume Properties
  Accessible surface: 596.508  Positive charged surface: 438.663  Negative charged surface: 155.108  Volume: 353.375
  Hydrophobic surface: 504.855  Hydrophilic surface: 91.653
 
 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


MMs03702044
PUBCHEM-ZINC06389783