MMsINC Database Search


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MMsINC code: MMs00416103

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

Oc1cc(ccc1)C(O)CNc1nc(cc(n1)C)C

InChI:

InChI=1/C14H17N3O2/c1-9-6-10(2)17-14(16-9)15-8-13(19)11-4-3-5-12(18)7-11/h3-7,13,18-19H,8H2,1-2H3,(H,15,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0832 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.51613	SlogP: 2.04004	Reactive groups: 0

Topological Properties
Globularity: 0.0828838	Sterimol/B1: 1.969	Sterimol/B2: 3.54566	Sterimol/B3: 4.17198
Sterimol/B4: 7.00297	Sterimol/L: 15.5148

Surface and Volume Properties
Accessible surface: 522.104	Positive charged surface: 342.34	Negative charged surface: 179.764	Volume: 255.625
Hydrophobic surface: 385.671	Hydrophilic surface: 136.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.