MMsINC Database Search


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MMsINC code: MMs03123943

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C/1N(CC)C(=O)N\C\1=C/c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C19H21N3O2/c1-4-21-18(23)17(20-19(21)24)11-16-10-13(2)22(14(16)3)12-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,20,24)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1825 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.43288	SlogP: 3.33224	Reactive groups: 0

Topological Properties
Globularity: 0.161645	Sterimol/B1: 2.65413	Sterimol/B2: 4.55995	Sterimol/B3: 4.64128
Sterimol/B4: 7.02133	Sterimol/L: 14.3741

Surface and Volume Properties
Accessible surface: 577.666	Positive charged surface: 358.393	Negative charged surface: 219.274	Volume: 324
Hydrophobic surface: 441.066	Hydrophilic surface: 136.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.