MMsINC Database Search


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MMsINC code: MMs01446815

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ccccc1C#N

InChI:

InChI=1/C18H16N2O3/c1-12(21)14-7-5-8-16(10-14)20-18(22)13(2)23-17-9-4-3-6-15(17)11-19/h3-10,13H,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.207 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.4221	SlogP: 3.16688	Reactive groups: 0

Topological Properties
Globularity: 0.0340867	Sterimol/B1: 2.65972	Sterimol/B2: 2.68129	Sterimol/B3: 4.19724
Sterimol/B4: 7.41916	Sterimol/L: 16.7459

Surface and Volume Properties
Accessible surface: 573.322	Positive charged surface: 309.844	Negative charged surface: 263.478	Volume: 297.125
Hydrophobic surface: 395.918	Hydrophilic surface: 177.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.