MMsINC Database Search


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MMsINC code: MMs00062006

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)(C)C

InChI:

InChI=1/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4474 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.40233	SlogP: 2.31337	Reactive groups: 0

Topological Properties
Globularity: 0.0927711	Sterimol/B1: 2.13825	Sterimol/B2: 3.08336	Sterimol/B3: 4.82671
Sterimol/B4: 6.61283	Sterimol/L: 12.5761

Surface and Volume Properties
Accessible surface: 451.522	Positive charged surface: 272.603	Negative charged surface: 173.486	Volume: 237.25
Hydrophobic surface: 294.72	Hydrophilic surface: 156.802

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.