MMsINC Database Search


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MMsINC code: MMs02819880

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(CC)c1cc(ccc1)CC1=CNC(=O)N(C)C1=O

InChI:

InChI=1/C14H16N2O3/c1-3-19-12-6-4-5-10(8-12)7-11-9-15-14(18)16(2)13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2743 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.52361	SlogP: 1.69327	Reactive groups: 0

Topological Properties
Globularity: 0.105736	Sterimol/B1: 2.79975	Sterimol/B2: 3.28328	Sterimol/B3: 4.84486
Sterimol/B4: 6.09239	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 493.831	Positive charged surface: 337.91	Negative charged surface: 155.922	Volume: 250.125
Hydrophobic surface: 365.998	Hydrophilic surface: 127.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.