MMsINC Database Search


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MMsINC code: MMs01141951

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

o1c2cc(n(c2cc1C)CC)C(=O)NCCOC

InChI:

InChI=1/C13H18N2O3/c1-4-15-10-7-9(2)18-12(10)8-11(15)13(16)14-5-6-17-3/h7-8H,4-6H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7854 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.21853	SlogP: 2.20522	Reactive groups: 0

Topological Properties
Globularity: 0.0332854	Sterimol/B1: 2.39246	Sterimol/B2: 2.51421	Sterimol/B3: 3.42107
Sterimol/B4: 7.79838	Sterimol/L: 15.7557

Surface and Volume Properties
Accessible surface: 505.623	Positive charged surface: 371.355	Negative charged surface: 134.268	Volume: 247.375
Hydrophobic surface: 428.623	Hydrophilic surface: 77

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