MMsINC Database Search


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MMsINC code: MMs03090723

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1C2N(c3c(cc(OC(=O)NC)cc3)C2(CC1)C)C

InChI:

InChI=1/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.253 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.13385	SlogP: 1.8587	Reactive groups: 0

Topological Properties
Globularity: 0.133573	Sterimol/B1: 1.969	Sterimol/B2: 3.61879	Sterimol/B3: 5.35308
Sterimol/B4: 5.67919	Sterimol/L: 14.0157

Surface and Volume Properties
Accessible surface: 484.619	Positive charged surface: 378.439	Negative charged surface: 106.18	Volume: 253.125
Hydrophobic surface: 379.325	Hydrophilic surface: 105.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.