MMsINC Database Search


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MMsINC code: MMs02703280

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1C)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O/c1-16-3-6-19(7-4-16)20(15-22)14-18-5-8-21(17(2)13-18)23-9-11-24-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.516 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.8724	SlogP: 4.20422	Reactive groups: 0

Topological Properties
Globularity: 0.0576009	Sterimol/B1: 3.44656	Sterimol/B2: 3.71011	Sterimol/B3: 3.97398
Sterimol/B4: 4.865	Sterimol/L: 18.5334

Surface and Volume Properties
Accessible surface: 597.326	Positive charged surface: 395.548	Negative charged surface: 201.778	Volume: 332.25
Hydrophobic surface: 523.983	Hydrophilic surface: 73.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.