MMsINC Database Search


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MMsINC code: MMs00178148

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NC(COC)C

InChI:

InChI=1/C15H18N2O3/c1-10-4-6-12(7-5-10)14-8-13(17-20-14)15(18)16-11(2)9-19-3/h4-8,11H,9H2,1-3H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0604 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.66923	SlogP: 2.41472	Reactive groups: 0

Topological Properties
Globularity: 0.0187663	Sterimol/B1: 3.1241	Sterimol/B2: 3.29674	Sterimol/B3: 3.96691
Sterimol/B4: 4.0655	Sterimol/L: 18.3143

Surface and Volume Properties
Accessible surface: 549.01	Positive charged surface: 361.24	Negative charged surface: 187.77	Volume: 271.625
Hydrophobic surface: 454.496	Hydrophilic surface: 94.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.