MMsINC Database Search


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MMsINC code: MMs00499595

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)CC#N)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H18N2O2/c1-13-9-14(2)11-17(10-13)22-12-18(21)20-16-5-3-15(4-6-16)7-8-19/h3-6,9-11H,7,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7389 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.79193	SlogP: 3.38699	Reactive groups: 0

Topological Properties
Globularity: 0.0170032	Sterimol/B1: 2.0791	Sterimol/B2: 3.05052	Sterimol/B3: 3.43784
Sterimol/B4: 7.18683	Sterimol/L: 18.9387

Surface and Volume Properties
Accessible surface: 587.386	Positive charged surface: 355.135	Negative charged surface: 232.25	Volume: 299.375
Hydrophobic surface: 455.611	Hydrophilic surface: 131.775

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