MMsINC Database Search


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MMsINC code: MMs01168394

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OC)\NC(C)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-13(14-8-5-4-6-9-14)19-18(23-3)20-17(21)15-10-7-11-16(12-15)22-2/h4-13H,1-3H3,(H,19,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1759 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.2354	SlogP: 3.2841	Reactive groups: 0

Topological Properties
Globularity: 0.0733959	Sterimol/B1: 1.969	Sterimol/B2: 5.75247	Sterimol/B3: 5.77588
Sterimol/B4: 6.39392	Sterimol/L: 16.1875

Surface and Volume Properties
Accessible surface: 596.302	Positive charged surface: 396.115	Negative charged surface: 200.188	Volume: 312.875
Hydrophobic surface: 524.541	Hydrophilic surface: 71.761

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.