MMsINC Database Search


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MMsINC code: MMs00073539

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC(C)C)c1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-14(2)13-18(24)23-19(15-7-4-3-5-8-15)17-11-10-16-9-6-12-22-20(16)21(17)25/h3-12,14,19,25H,13H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4112 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.76507	SlogP: 4.2876	Reactive groups: 0

Topological Properties
Globularity: 0.120072	Sterimol/B1: 3.64695	Sterimol/B2: 4.85885	Sterimol/B3: 4.88579
Sterimol/B4: 6.75054	Sterimol/L: 16.67

Surface and Volume Properties
Accessible surface: 610.953	Positive charged surface: 391.897	Negative charged surface: 213.489	Volume: 335.75
Hydrophobic surface: 494.682	Hydrophilic surface: 116.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.