MMsINC Database Search


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MMsINC code: MMs00784431

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1c(cccc1C)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-14-6-5-7-17(20(14)27-2)22(26)23-16-12-10-15(11-13-16)21-24-18-8-3-4-9-19(18)25-21/h3-13H,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.831 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.67108	SlogP: 4.79922	Reactive groups: 0

Topological Properties
Globularity: 0.0212795	Sterimol/B1: 2.6013	Sterimol/B2: 3.36529	Sterimol/B3: 3.61263
Sterimol/B4: 5.96392	Sterimol/L: 20.4632

Surface and Volume Properties
Accessible surface: 626.45	Positive charged surface: 381.663	Negative charged surface: 244.786	Volume: 348.75
Hydrophobic surface: 562.909	Hydrophilic surface: 63.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.