MMsINC Database Search


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MMsINC code: MMs01680422

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1cc2c(cc1C(=O)N1CCC(CC1)C(=O)N)cccc2

InChI:

InChI=1/C17H18N2O3/c18-16(21)11-5-7-19(8-6-11)17(22)14-9-12-3-1-2-4-13(12)10-15(14)20/h1-4,9-11,20H,5-8H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7296 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.52837	SlogP: 1.8829	Reactive groups: 0

Topological Properties
Globularity: 0.104681	Sterimol/B1: 2.39856	Sterimol/B2: 3.53505	Sterimol/B3: 4.43455
Sterimol/B4: 6.74852	Sterimol/L: 15.6526

Surface and Volume Properties
Accessible surface: 518.893	Positive charged surface: 328.605	Negative charged surface: 181.616	Volume: 281
Hydrophobic surface: 348.586	Hydrophilic surface: 170.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.