MMsINC Database Search


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MMsINC code: MMs01627090

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(N(CC(=O)Nc1ccc(cc1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O2/c1-15-7-11-19(12-8-15)22-20(24)14-23(2)21(25)18-10-9-16-5-3-4-6-17(16)13-18/h3-13H,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.432 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.77325	SlogP: 3.85892	Reactive groups: 0

Topological Properties
Globularity: 0.0408033	Sterimol/B1: 2.43726	Sterimol/B2: 2.54517	Sterimol/B3: 4.98799
Sterimol/B4: 6.56115	Sterimol/L: 18.7464

Surface and Volume Properties
Accessible surface: 614.72	Positive charged surface: 367.247	Negative charged surface: 236.247	Volume: 333.25
Hydrophobic surface: 541.804	Hydrophilic surface: 72.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.