MMsINC Database Search


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MMsINC code: MMs00851655

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

o1nc(c2CCCCCc12)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3/c1-11(20)12-7-9-13(10-8-12)18-17(21)16-14-5-3-2-4-6-15(14)22-19-16/h7-10H,2-6H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8437 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.07044	SlogP: 3.39834	Reactive groups: 0

Topological Properties
Globularity: 0.0268843	Sterimol/B1: 2.1715	Sterimol/B2: 2.98726	Sterimol/B3: 3.33214
Sterimol/B4: 6.09294	Sterimol/L: 16.8982

Surface and Volume Properties
Accessible surface: 530.111	Positive charged surface: 331.389	Negative charged surface: 198.723	Volume: 283.375
Hydrophobic surface: 423.889	Hydrophilic surface: 106.222

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.