MMsINC Database Search


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MMsINC code: MMs00843501

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC(C)C)c1cc(nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C19H19N3O/c1-13(2)20-19(23)16-12-18(21-14-8-4-3-5-9-14)22-17-11-7-6-10-15(16)17/h3-13H,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.694 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.70555	SlogP: 4.1166	Reactive groups: 0

Topological Properties
Globularity: 0.0392767	Sterimol/B1: 2.49227	Sterimol/B2: 2.53127	Sterimol/B3: 4.16486
Sterimol/B4: 8.83297	Sterimol/L: 16.3705

Surface and Volume Properties
Accessible surface: 572.061	Positive charged surface: 343.631	Negative charged surface: 222.973	Volume: 307
Hydrophobic surface: 468.999	Hydrophilic surface: 103.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.