MMsINC Database Search


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MMsINC code: MMs01046942

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C18H20N2O3/c1-3-14-12-20(16-9-4-5-10-17(16)23-14)18(21)19-13-7-6-8-15(11-13)22-2/h4-11,14H,3,12H2,1-2H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8254 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.92464	SlogP: 3.9047	Reactive groups: 0

Topological Properties
Globularity: 0.0386262	Sterimol/B1: 2.48972	Sterimol/B2: 2.64272	Sterimol/B3: 4.01453
Sterimol/B4: 9.1758	Sterimol/L: 16.2528

Surface and Volume Properties
Accessible surface: 571.961	Positive charged surface: 393.367	Negative charged surface: 178.594	Volume: 301
Hydrophobic surface: 508.706	Hydrophilic surface: 63.255

Pharmacophoric Properties
Hydrogen bond donors: 1	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.