MMsINC Database Search


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MMsINC code: MMs02191903

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

Oc1c(\C=N\NC(=O)c2ccc(cc2)C(C)(C)C)c(cnc1C)CO

InChI:

InChI=1/C19H23N3O3/c1-12-17(24)16(14(11-23)9-20-12)10-21-22-18(25)13-5-7-15(8-6-13)19(2,3)4/h5-10,23-24H,11H2,1-4H3,(H,22,25)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.618 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.02205	SlogP: 2.91572	Reactive groups: 0

Topological Properties
Globularity: 0.0189921	Sterimol/B1: 2.12756	Sterimol/B2: 3.54911	Sterimol/B3: 3.69904
Sterimol/B4: 8.55529	Sterimol/L: 18.1675

Surface and Volume Properties
Accessible surface: 620.56	Positive charged surface: 429.303	Negative charged surface: 191.257	Volume: 336.625
Hydrophobic surface: 410.437	Hydrophilic surface: 210.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.