MMsINC Database Search


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MMsINC code: MMs00116885

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NC1CCCCCC1)cccc2

InChI:

InChI=1/C18H22N2O3/c1-20-14-11-7-6-10-13(14)16(21)15(18(20)23)17(22)19-12-8-4-2-3-5-9-12/h6-7,10-12,21H,2-5,8-9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1102 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.9518	SlogP: 2.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0524756	Sterimol/B1: 2.32511	Sterimol/B2: 3.20817	Sterimol/B3: 3.97388
Sterimol/B4: 7.24126	Sterimol/L: 16.6122

Surface and Volume Properties
Accessible surface: 545.301	Positive charged surface: 371.241	Negative charged surface: 174.06	Volume: 304.25
Hydrophobic surface: 449.929	Hydrophilic surface: 95.372

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.