MMsINC Database Search


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MMsINC code: MMs01487680

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)c1cc(ccc1)C#N

InChI:

InChI=1/C18H16N2O/c19-12-13-5-3-8-15(11-13)18(21)20-17-10-4-7-14-6-1-2-9-16(14)17/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2525 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.5507	SlogP: 3.46115	Reactive groups: 0

Topological Properties
Globularity: 0.0869926	Sterimol/B1: 2.40013	Sterimol/B2: 3.18597	Sterimol/B3: 4.19944
Sterimol/B4: 7.20774	Sterimol/L: 15.2719

Surface and Volume Properties
Accessible surface: 519.043	Positive charged surface: 292.814	Negative charged surface: 226.228	Volume: 276.625
Hydrophobic surface: 410.574	Hydrophilic surface: 108.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.