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COMGENEX-ZINC04781904

 MMsINC code: MMs01160454
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC)CC)c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O/c1-4-17(21-5-2)19-22-18-9-7-6-8-16(18)20(24)23(19)15-12-10-14(3)11-13-15/h6-13,17,21H,4-5H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -5.00637  SlogP: 4.07352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181512  Sterimol/B1: 2.534  Sterimol/B2: 4.96605  Sterimol/B3: 6.02297
  Sterimol/B4: 7.26226  Sterimol/L: 15.1142 
 
 Surface and Volume Properties
  Accessible surface: 586.316  Positive charged surface: 378.465  Negative charged surface: 207.851  Volume: 330.375
  Hydrophobic surface: 501.857  Hydrophilic surface: 84.459
 
 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


MMs01160455
COMGENEX-ZINC04781904