MMsINC Database Search


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MMsINC code: MMs02686144

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C19H18N2O3/c1-13-3-5-14(6-4-13)12-24-17-8-7-15(10-18(17)23-2)9-16(11-20)19(21)22/h3-10H,12H2,1-2H3,(H2,21,22)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.211 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.87236	SlogP: 3.2413	Reactive groups: 1

Topological Properties
Globularity: 0.0512984	Sterimol/B1: 3.30858	Sterimol/B2: 4.03616	Sterimol/B3: 4.40246
Sterimol/B4: 6.43393	Sterimol/L: 19.1084

Surface and Volume Properties
Accessible surface: 605.38	Positive charged surface: 382.577	Negative charged surface: 222.803	Volume: 313.875
Hydrophobic surface: 432.505	Hydrophilic surface: 172.875

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.