MMsINC Database Search


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MMsINC code: MMs01374732

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(cc2)C(CC)C)c1C

InChI:

InChI=1/C21H22N2O2/c1-4-14(2)16-10-12-18(13-11-16)22-21(24)19-15(3)25-23-20(19)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7816 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -6.72937	SlogP: 5.41582	Reactive groups: 0

Topological Properties
Globularity: 0.0513055	Sterimol/B1: 2.38502	Sterimol/B2: 4.42322	Sterimol/B3: 6.25851
Sterimol/B4: 6.26437	Sterimol/L: 16.5319

Surface and Volume Properties
Accessible surface: 612.792	Positive charged surface: 350.214	Negative charged surface: 262.578	Volume: 339.625
Hydrophobic surface: 508.808	Hydrophilic surface: 103.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.