MMsINC Database Search


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MMsINC code: MMs01767444

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O=C1NCCN(C(=O)c2ccccc2)C1CC(OCC)=O

InChI:

InChI=1/C15H18N2O4/c1-2-21-13(18)10-12-14(19)16-8-9-17(12)15(20)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.894 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.36373	SlogP: 0.5804	Reactive groups: 1

Topological Properties
Globularity: 0.0705009	Sterimol/B1: 2.38476	Sterimol/B2: 3.87986	Sterimol/B3: 4.83938
Sterimol/B4: 7.23494	Sterimol/L: 13.5048

Surface and Volume Properties
Accessible surface: 513.355	Positive charged surface: 338.584	Negative charged surface: 174.771	Volume: 268.125
Hydrophobic surface: 384.002	Hydrophilic surface: 129.353

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.