MMsINC Database Search


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MMsINC code: MMs02872451

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1cc(n(C(C)C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.419 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.81605	SlogP: 3.87864	Reactive groups: 0

Topological Properties
Globularity: 0.0256368	Sterimol/B1: 2.15233	Sterimol/B2: 2.92547	Sterimol/B3: 4.08078
Sterimol/B4: 6.95209	Sterimol/L: 18.2312

Surface and Volume Properties
Accessible surface: 574.899	Positive charged surface: 327.391	Negative charged surface: 247.508	Volume: 320.875
Hydrophobic surface: 442.53	Hydrophilic surface: 132.369

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.