MMsINC Database Search


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MMsINC code: MMs00416102

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4263 kcal/mol

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

Topological Properties
Globularity: 0.0780704	Sterimol/B1: 1.969	Sterimol/B2: 3.72926	Sterimol/B3: 4.02203
Sterimol/B4: 6.99227	Sterimol/L: 15.5358

Surface and Volume Properties
Accessible surface: 518.54	Positive charged surface: 342.989	Negative charged surface: 175.552	Volume: 256.25
Hydrophobic surface: 383.84	Hydrophilic surface: 134.7

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.