MMsINC Database Search


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MMsINC code: MMs03514658

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)c1ccc(cc1)C(C)C)/C

InChI:

InChI=1/C18H20N2O2/c1-12(2)14-8-10-15(11-9-14)18(22)20-19-13(3)16-6-4-5-7-17(16)21/h4-12,21H,1-3H3,(H,20,22)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.26 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.98672	SlogP: 3.6696	Reactive groups: 0

Topological Properties
Globularity: 0.0763652	Sterimol/B1: 2.55207	Sterimol/B2: 4.62453	Sterimol/B3: 5.09658
Sterimol/B4: 6.09806	Sterimol/L: 14.9431

Surface and Volume Properties
Accessible surface: 575.414	Positive charged surface: 348.291	Negative charged surface: 227.123	Volume: 302.125
Hydrophobic surface: 439.074	Hydrophilic surface: 136.34

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.