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MMsINC code: MMs01009388

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H18N2O3/c1-2-10-6-3-4-7-11(10)15-14(19)16-9-5-8-12(16)13(17)18/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5388 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.54611	SlogP: 2.32987	Reactive groups: 0

Topological Properties
Globularity: 0.0560378	Sterimol/B1: 2.38878	Sterimol/B2: 2.56093	Sterimol/B3: 3.82132
Sterimol/B4: 7.49054	Sterimol/L: 13.0343

Surface and Volume Properties
Accessible surface: 487.071	Positive charged surface: 317.311	Negative charged surface: 169.761	Volume: 254.125
Hydrophobic surface: 360.164	Hydrophilic surface: 126.907

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01009389
CHEMDIV-ZINC06746562