MMsINC Database Search


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MMsINC code: MMs00850568

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CCCCC1C

InChI:

InChI=1/C17H20N2O3/c1-12-7-5-6-10-19(12)17(20)14-11-16(22-18-14)13-8-3-4-9-15(13)21-2/h3-4,8-9,11-12H,5-7,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.818 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.75121	SlogP: 3.3648	Reactive groups: 0

Topological Properties
Globularity: 0.0519942	Sterimol/B1: 2.40287	Sterimol/B2: 2.50412	Sterimol/B3: 4.50048
Sterimol/B4: 6.88146	Sterimol/L: 16.0548

Surface and Volume Properties
Accessible surface: 551.799	Positive charged surface: 391.935	Negative charged surface: 159.864	Volume: 290.625
Hydrophobic surface: 489.544	Hydrophilic surface: 62.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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.