MMsINC Database Search


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MMsINC code: MMs02789332

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C22H19N3O2/c1-15-6-2-5-9-20(15)27-14-21(26)23-17-12-10-16(11-13-17)22-24-18-7-3-4-8-19(18)25-22/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2928 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.69752	SlogP: 4.55582	Reactive groups: 0

Topological Properties
Globularity: 0.00950343	Sterimol/B1: 2.29969	Sterimol/B2: 2.57072	Sterimol/B3: 3.39645
Sterimol/B4: 7.16509	Sterimol/L: 22.2976

Surface and Volume Properties
Accessible surface: 655.162	Positive charged surface: 381.926	Negative charged surface: 273.237	Volume: 347.5
Hydrophobic surface: 572.642	Hydrophilic surface: 82.52

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.