MMsINC Database Search


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MMsINC code: MMs00125514

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)\C=C\Nc1ncc(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-12-4-7-17(19-11-12)18-9-8-14(20)13-5-6-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4081 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.86751	SlogP: 3.21572	Reactive groups: 1

Topological Properties
Globularity: 0.00477325	Sterimol/B1: 2.3791	Sterimol/B2: 2.51206	Sterimol/B3: 4.51703
Sterimol/B4: 5.01471	Sterimol/L: 19.0413

Surface and Volume Properties
Accessible surface: 576.073	Positive charged surface: 390.574	Negative charged surface: 185.499	Volume: 294.375
Hydrophobic surface: 476.809	Hydrophilic surface: 99.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00125515
ASINEX-ZINC00370916