MMsINC Database Search


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MMsINC code: MMs00898338

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc2NC(=O)c3c(Nc2cc1)cccc3

InChI:

InChI=1/C22H19N3O3/c1-28-16-6-4-5-14(11-16)13-23-21(26)15-9-10-19-20(12-15)25-22(27)17-7-2-3-8-18(17)24-19/h2-12,24H,13H2,1H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.188 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.2941	SlogP: 4.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0578891	Sterimol/B1: 2.43186	Sterimol/B2: 3.48816	Sterimol/B3: 5.65528
Sterimol/B4: 5.98437	Sterimol/L: 19.381

Surface and Volume Properties
Accessible surface: 647.76	Positive charged surface: 406.712	Negative charged surface: 241.049	Volume: 352.75
Hydrophobic surface: 502.823	Hydrophilic surface: 144.937

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