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PUBCHEM-ZINC03738847

 MMsINC code: MMs03065533
Type: Neutral
Formula: C21H20N4O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1nc2c(nc1)cccc2
InChI:   InChI=1/C21H20N4O/c1-2-26-13-7-8-16-15(11-13)14-9-10-22-21(20(14)25-16)19-12-23-17-5-3-4-6-18(17)24-19/h3-8,11-12,21-22,25H,2,9-10H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -3.34968  SlogP: 3.84037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422875  Sterimol/B1: 2.77044  Sterimol/B2: 3.98812  Sterimol/B3: 4.40792
  Sterimol/B4: 7.60977  Sterimol/L: 17.7029 
 
 Surface and Volume Properties
  Accessible surface: 608.962  Positive charged surface: 412.801  Negative charged surface: 190.625  Volume: 334.5
  Hydrophobic surface: 517.465  Hydrophilic surface: 91.497
 
 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


MMs03065534
PUBCHEM-ZINC03738847