MMsINC Database Search


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MMsINC code: MMs01819567

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1N(Cc2ccccc2)C(CC1)(C#N)c1ccccc1

InChI:

InChI=1/C18H16N2O/c19-14-18(16-9-5-2-6-10-16)12-11-17(21)20(18)13-15-7-3-1-4-8-15/h1-10H,11-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3176 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.80282	SlogP: 3.80598	Reactive groups: 0

Topological Properties
Globularity: 0.197345	Sterimol/B1: 3.26718	Sterimol/B2: 3.84206	Sterimol/B3: 4.50127
Sterimol/B4: 5.72626	Sterimol/L: 14.132

Surface and Volume Properties
Accessible surface: 487.94	Positive charged surface: 262.922	Negative charged surface: 225.018	Volume: 279
Hydrophobic surface: 417.508	Hydrophilic surface: 70.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.