MMsINC Database Search


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MMsINC code: MMs03178431

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)/C(=N/OC(=O)C(CC)c1ccccc1)/N

InChI:

InChI=1/C18H20N2O3/c1-3-16(13-7-5-4-6-8-13)18(21)23-20-17(19)14-9-11-15(22-2)12-10-14/h4-12,16H,3H2,1-2H3,(H2,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.097 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.75707	SlogP: 3.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0370001	Sterimol/B1: 2.50746	Sterimol/B2: 2.56779	Sterimol/B3: 4.35821
Sterimol/B4: 7.19612	Sterimol/L: 17.2776

Surface and Volume Properties
Accessible surface: 595.609	Positive charged surface: 383.759	Negative charged surface: 211.85	Volume: 309.5
Hydrophobic surface: 473.417	Hydrophilic surface: 122.192

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.