MMsINC Database Search


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MMsINC code: MMs03147844

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(OCC/C(=N\O)/N)c1ccccc1

InChI:

InChI=1/C17H20N2O3/c1-21-15-9-7-14(8-10-15)17(13-5-3-2-4-6-13)22-12-11-16(18)19-20/h2-10,17,20H,11-12H2,1H3,(H2,18,19)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5461 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.29506	SlogP: 3.0332	Reactive groups: 0

Topological Properties
Globularity: 0.148821	Sterimol/B1: 2.36667	Sterimol/B2: 3.75074	Sterimol/B3: 4.81371
Sterimol/B4: 8.79437	Sterimol/L: 16.2367

Surface and Volume Properties
Accessible surface: 584.145	Positive charged surface: 392.833	Negative charged surface: 191.312	Volume: 299.375
Hydrophobic surface: 435.567	Hydrophilic surface: 148.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.