MMsINC Database Search


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MMsINC code: MMs01744641

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O(C(C)C)c1ccc(cc1)C(CC#N)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO/c1-14(2)21-18-10-8-17(9-11-18)19(12-13-20)16-6-4-15(3)5-7-16/h4-11,14,19H,12H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0588 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.50038	SlogP: 4.8278	Reactive groups: 0

Topological Properties
Globularity: 0.0979285	Sterimol/B1: 2.45971	Sterimol/B2: 3.78778	Sterimol/B3: 4.13666
Sterimol/B4: 8.34584	Sterimol/L: 15.3563

Surface and Volume Properties
Accessible surface: 564.744	Positive charged surface: 348.901	Negative charged surface: 215.843	Volume: 302.25
Hydrophobic surface: 444.996	Hydrophilic surface: 119.748

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.