MMsINC Database Search


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MMsINC code: MMs01858613

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O=C1N(CC)C(=O)Nc2c1ccc(c2)C(OCCCC)=O

InChI:

InChI=1/C15H18N2O4/c1-3-5-8-21-14(19)10-6-7-11-12(9-10)16-15(20)17(4-2)13(11)18/h6-7,9H,3-5,8H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3382 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.58505	SlogP: 2.6511	Reactive groups: 0

Topological Properties
Globularity: 0.0168787	Sterimol/B1: 2.61131	Sterimol/B2: 2.94362	Sterimol/B3: 2.99505
Sterimol/B4: 4.9362	Sterimol/L: 19.1555

Surface and Volume Properties
Accessible surface: 542.991	Positive charged surface: 362.135	Negative charged surface: 180.856	Volume: 275.25
Hydrophobic surface: 369.539	Hydrophilic surface: 173.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.