MMsINC Database Search


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MMsINC code: MMs00390180

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O(CCCC)c1ccc(cc1)C(C#N)c1ccccc1

InChI:

InChI=1/C18H19NO/c1-2-3-13-20-17-11-9-16(10-12-17)18(14-19)15-7-5-4-6-8-15/h4-12,18H,2-3,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7912 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.53432	SlogP: 4.52098	Reactive groups: 0

Topological Properties
Globularity: 0.0818506	Sterimol/B1: 3.66397	Sterimol/B2: 3.84802	Sterimol/B3: 4.25616
Sterimol/B4: 5.98605	Sterimol/L: 16.8767

Surface and Volume Properties
Accessible surface: 554.732	Positive charged surface: 332.234	Negative charged surface: 222.498	Volume: 284.25
Hydrophobic surface: 456.664	Hydrophilic surface: 98.068

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.