MMsINC Database Search


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MMsINC code: MMs01173244

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NC(C)c1ccccc1)C

InChI:

InChI=1/C18H20N2O2/c1-13-9-7-8-12-16(13)17(21)20-18(22-3)19-14(2)15-10-5-4-6-11-15/h4-12,14H,1-3H3,(H,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.244 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.65894	SlogP: 3.58392	Reactive groups: 0

Topological Properties
Globularity: 0.0996044	Sterimol/B1: 2.47093	Sterimol/B2: 2.54761	Sterimol/B3: 4.93859
Sterimol/B4: 9.0851	Sterimol/L: 15.2679

Surface and Volume Properties
Accessible surface: 564.974	Positive charged surface: 353.904	Negative charged surface: 211.071	Volume: 302
Hydrophobic surface: 511.678	Hydrophilic surface: 53.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.