MMsINC Database Search


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MMsINC code: MMs01113615

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CCOc1cc(ccc1)C)c1ccccc1\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C19H18N2O3/c1-14-5-4-7-17(11-14)23-9-10-24-18-8-3-2-6-15(18)12-16(13-20)19(21)22/h2-8,11-12H,9-10H2,1H3,(H2,21,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9697 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.8988	SlogP: 2.8451	Reactive groups: 1

Topological Properties
Globularity: 0.0773147	Sterimol/B1: 2.47196	Sterimol/B2: 5.02685	Sterimol/B3: 5.68803
Sterimol/B4: 7.01464	Sterimol/L: 16.2056

Surface and Volume Properties
Accessible surface: 608.441	Positive charged surface: 363.363	Negative charged surface: 245.078	Volume: 316.25
Hydrophobic surface: 445.742	Hydrophilic surface: 162.699

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: no related molecules available.