MMsINC Database Search


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MMsINC code: MMs01172604

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1c(ccc1C)CN(Cc1ccccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2/c1-16-8-11-19(12-9-16)22-21(24)23(14-18-6-4-3-5-7-18)15-20-13-10-17(2)25-20/h3-13H,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9247 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.39688	SlogP: 5.66354	Reactive groups: 0

Topological Properties
Globularity: 0.097911	Sterimol/B1: 3.36352	Sterimol/B2: 4.17939	Sterimol/B3: 4.23434
Sterimol/B4: 9.50855	Sterimol/L: 15.6058

Surface and Volume Properties
Accessible surface: 625.72	Positive charged surface: 368.783	Negative charged surface: 256.937	Volume: 343.25
Hydrophobic surface: 589.62	Hydrophilic surface: 36.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.