MMsINC Database Search


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MMsINC code: MMs00178128

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1839 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.36276	SlogP: 3.52212	Reactive groups: 0

Topological Properties
Globularity: 0.0282011	Sterimol/B1: 3.11287	Sterimol/B2: 3.53399	Sterimol/B3: 3.65724
Sterimol/B4: 4.59153	Sterimol/L: 18.1356

Surface and Volume Properties
Accessible surface: 544.712	Positive charged surface: 355.383	Negative charged surface: 189.329	Volume: 283.875
Hydrophobic surface: 468.341	Hydrophilic surface: 76.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.