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MMsINC code: MMs00919925

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C16H19N3O3/c1-18-7-9-19(10-8-18)16(20)13-11-15(22-17-13)12-5-3-4-6-14(12)21-2/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.547 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.71658	SlogP: 1.7378	Reactive groups: 0

Topological Properties
Globularity: 0.0618932	Sterimol/B1: 2.18146	Sterimol/B2: 4.63904	Sterimol/B3: 5.00763
Sterimol/B4: 5.05581	Sterimol/L: 17.129

Surface and Volume Properties
Accessible surface: 549.113	Positive charged surface: 416.973	Negative charged surface: 132.14	Volume: 289.125
Hydrophobic surface: 489.804	Hydrophilic surface: 59.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00919926
CHEMDIV-ZINC03907988