MMsINC Database Search


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MMsINC code: MMs02583218

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

OC(=O)c1c2nc(cc(Nc3ccc(N(C)C)cc3)c2ccc1)C

InChI:

InChI=1/C19H19N3O2/c1-12-11-17(21-13-7-9-14(10-8-13)22(2)3)15-5-4-6-16(19(23)24)18(15)20-12/h4-11H,1-3H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.016 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.80394	SlogP: 4.05102	Reactive groups: 0

Topological Properties
Globularity: 0.0303642	Sterimol/B1: 1.99944	Sterimol/B2: 2.32877	Sterimol/B3: 4.0982
Sterimol/B4: 8.2079	Sterimol/L: 17.6458

Surface and Volume Properties
Accessible surface: 573.714	Positive charged surface: 396.146	Negative charged surface: 172.067	Volume: 313.5
Hydrophobic surface: 463.719	Hydrophilic surface: 109.995

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02583219
OTAVA-ZINC04226609