MMsINC Database Search


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MMsINC code: MMs00178098

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC(CC)C

InChI:

InChI=1/C14H16N2O2/c1-3-10(2)15-14(17)12-9-13(18-16-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1263 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.58165	SlogP: 2.8699	Reactive groups: 0

Topological Properties
Globularity: 0.0443587	Sterimol/B1: 2.28994	Sterimol/B2: 2.40659	Sterimol/B3: 4.7907
Sterimol/B4: 5.31214	Sterimol/L: 16.2425

Surface and Volume Properties
Accessible surface: 495.215	Positive charged surface: 289.284	Negative charged surface: 205.931	Volume: 245.625
Hydrophobic surface: 384.217	Hydrophilic surface: 110.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.