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COMGENEX-ZINC04873964

 MMsINC code: MMs01164532
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCCCC)C)c1ccccc1
InChI:   InChI=1/C21H25N3O/c1-3-4-10-15-22-16(2)20-23-19-14-9-8-13-18(19)21(25)24(20)17-11-6-5-7-12-17/h5-9,11-14,16,22H,3-4,10,15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -5.56289  SlogP: 4.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928838  Sterimol/B1: 3.23487  Sterimol/B2: 4.92663  Sterimol/B3: 5.90842
  Sterimol/B4: 7.84876  Sterimol/L: 17.021 
 
 Surface and Volume Properties
  Accessible surface: 638.955  Positive charged surface: 418.094  Negative charged surface: 220.861  Volume: 350.75
  Hydrophobic surface: 548.092  Hydrophilic surface: 90.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01164533
COMGENEX-ZINC04873964