MMsINC Database Search


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MMsINC code: MMs00919871

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H22N2O3/c1-12-5-4-6-13(2)20(12)18(21)16-11-17(23-19-16)14-7-9-15(22-3)10-8-14/h7-13H,4-6H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.662 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.07842	SlogP: 3.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0335067	Sterimol/B1: 2.03756	Sterimol/B2: 3.17012	Sterimol/B3: 3.99024
Sterimol/B4: 6.93739	Sterimol/L: 18.0278

Surface and Volume Properties
Accessible surface: 566.112	Positive charged surface: 390.028	Negative charged surface: 176.084	Volume: 307.625
Hydrophobic surface: 485.546	Hydrophilic surface: 80.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.