MMsINC Database Search


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MMsINC code: MMs03139297

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O=C1N(C(=O)C2C1CC(CC2)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C21H21NO2/c1-14-6-5-9-17(12-14)22-20(23)18-11-10-16(13-19(18)21(22)24)15-7-3-2-4-8-15/h2-9,12,16,18-19H,10-11,13H2,1H3/t16-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5214 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.08899	SlogP: 4.06832	Reactive groups: 0

Topological Properties
Globularity: 0.0689111	Sterimol/B1: 2.15578	Sterimol/B2: 3.51779	Sterimol/B3: 3.55611
Sterimol/B4: 7.48903	Sterimol/L: 16.5766

Surface and Volume Properties
Accessible surface: 560.55	Positive charged surface: 337.67	Negative charged surface: 222.88	Volume: 317.25
Hydrophobic surface: 507.445	Hydrophilic surface: 53.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.