MMsINC Database Search


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MMsINC code: MMs02709548

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=N\NC(=O)CCc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-2-22-17-11-8-16(9-12-17)14-19-20-18(21)13-10-15-6-4-3-5-7-15/h3-9,11-12,14H,2,10,13H2,1H3,(H,20,21)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0704 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.85913	SlogP: 3.16817	Reactive groups: 0

Topological Properties
Globularity: 0.0221857	Sterimol/B1: 2.54361	Sterimol/B2: 3.61698	Sterimol/B3: 3.61841
Sterimol/B4: 6.01285	Sterimol/L: 21.4536

Surface and Volume Properties
Accessible surface: 607.794	Positive charged surface: 387.28	Negative charged surface: 220.514	Volume: 305.875
Hydrophobic surface: 496.826	Hydrophilic surface: 110.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.