MMsINC Database Search


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MMsINC code: MMs01645789

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC(=O)c1cc(n(C)c1C)C)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4184 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.9249	SlogP: 4.92984	Reactive groups: 0

Topological Properties
Globularity: 0.026446	Sterimol/B1: 3.00105	Sterimol/B2: 3.21415	Sterimol/B3: 4.2268
Sterimol/B4: 7.65257	Sterimol/L: 15.6089

Surface and Volume Properties
Accessible surface: 601.994	Positive charged surface: 371.101	Negative charged surface: 225.813	Volume: 333.125
Hydrophobic surface: 567.001	Hydrophilic surface: 34.993

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.