MMsINC Database Search


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MMsINC code: MMs02688202

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)NC(C)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.415 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.38	SlogP: 4.35702	Reactive groups: 0

Topological Properties
Globularity: 0.0408184	Sterimol/B1: 3.17056	Sterimol/B2: 3.61134	Sterimol/B3: 3.88136
Sterimol/B4: 8.77617	Sterimol/L: 17.3707

Surface and Volume Properties
Accessible surface: 602.873	Positive charged surface: 381.188	Negative charged surface: 215.216	Volume: 336.5
Hydrophobic surface: 502.111	Hydrophilic surface: 100.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.