MMsINC Database Search


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MMsINC code: MMs01880721

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1)C)C

InChI:

InChI=1/C22H19N3O3/c1-13(22(27)28-2)23-21(26)18-12-16-15-10-6-7-11-17(15)24-20(16)19(25-18)14-8-4-3-5-9-14/h3-13,24H,1-2H3,(H,23,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.598 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.69293	SlogP: 3.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0377882	Sterimol/B1: 2.11044	Sterimol/B2: 3.7751	Sterimol/B3: 5.09682
Sterimol/B4: 9.57819	Sterimol/L: 18.5592

Surface and Volume Properties
Accessible surface: 653.751	Positive charged surface: 387.911	Negative charged surface: 252.321	Volume: 356.25
Hydrophobic surface: 534.529	Hydrophilic surface: 119.222

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.