MMsINC Database Search


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MMsINC code: MMs00178091

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H20N2O2/c1-12-7-6-8-13(2)19(12)17(20)15-11-16(21-18-15)14-9-4-3-5-10-14/h3-5,9-13H,6-8H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.16 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.02804	SlogP: 3.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0491495	Sterimol/B1: 2.28581	Sterimol/B2: 2.66824	Sterimol/B3: 5.0014
Sterimol/B4: 6.07816	Sterimol/L: 16.0391

Surface and Volume Properties
Accessible surface: 519.593	Positive charged surface: 324.073	Negative charged surface: 195.52	Volume: 283.5
Hydrophobic surface: 447.456	Hydrophilic surface: 72.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.