MMsINC Database Search


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MMsINC code: MMs01481731

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)C#N)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-13(15-7-3-2-4-8-15)20-17(21)12-23-18(22)16-9-5-6-14(10-16)11-19/h2-10,13H,12H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1069 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.38522	SlogP: 2.68798	Reactive groups: 0

Topological Properties
Globularity: 0.0355097	Sterimol/B1: 2.20947	Sterimol/B2: 2.69365	Sterimol/B3: 5.2386
Sterimol/B4: 5.63417	Sterimol/L: 19.6627

Surface and Volume Properties
Accessible surface: 597.042	Positive charged surface: 326.894	Negative charged surface: 270.147	Volume: 298.5
Hydrophobic surface: 419.65	Hydrophilic surface: 177.392

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.