MMsINC Database Search


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MMsINC code: MMs01550249

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC1(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O3/c26-19(18-12-7-13-23-18)15-25-20(27)22(24-21(25)28,17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,23H,14-15H2,(H,24,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7119 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.32715	SlogP: 3.19887	Reactive groups: 0

Topological Properties
Globularity: 0.113813	Sterimol/B1: 2.20397	Sterimol/B2: 3.8238	Sterimol/B3: 4.33734
Sterimol/B4: 8.64076	Sterimol/L: 16.5063

Surface and Volume Properties
Accessible surface: 588.981	Positive charged surface: 316.509	Negative charged surface: 272.473	Volume: 352
Hydrophobic surface: 456.663	Hydrophilic surface: 132.318

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.