MMsINC Database Search


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MMsINC code: MMs02228892

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OCC(NC(=O)\C=C\c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H19NO2/c20-14-17(13-16-9-5-2-6-10-16)19-18(21)12-11-15-7-3-1-4-8-15/h1-12,17,20H,13-14H2,(H,19,21)/b12-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2906 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.66366	SlogP: 2.41957	Reactive groups: 0

Topological Properties
Globularity: 0.0998185	Sterimol/B1: 2.53945	Sterimol/B2: 3.40552	Sterimol/B3: 4.12497
Sterimol/B4: 8.90729	Sterimol/L: 14.9004

Surface and Volume Properties
Accessible surface: 558.397	Positive charged surface: 326.759	Negative charged surface: 231.639	Volume: 291.25
Hydrophobic surface: 479.22	Hydrophilic surface: 79.177

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