MMsINC Database Search


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MMsINC code: MMs02747663

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(=O)C1CC(C1)CCC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C21H21NO2/c1-2-3-16-12-19(13-16)21(23)24-20-10-8-18(9-11-20)17-6-4-15(14-22)5-7-17/h4-11,16,19H,2-3,12-13H2,1H3/t16-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6643 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.87809	SlogP: 4.95698	Reactive groups: 0

Topological Properties
Globularity: 0.0216236	Sterimol/B1: 2.47936	Sterimol/B2: 3.1316	Sterimol/B3: 3.45975
Sterimol/B4: 6.28795	Sterimol/L: 21.7845

Surface and Volume Properties
Accessible surface: 624.303	Positive charged surface: 274.448	Negative charged surface: 230.325	Volume: 328.125
Hydrophobic surface: 491.713	Hydrophilic surface: 132.59

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.