MMsINC Database Search


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MMsINC code: MMs02979384

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2cc(nc3c2cccc3)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8522 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.91678	SlogP: 3.55812	Reactive groups: 0

Topological Properties
Globularity: 0.037876	Sterimol/B1: 1.96912	Sterimol/B2: 4.09229	Sterimol/B3: 4.10876
Sterimol/B4: 8.50875	Sterimol/L: 19.903

Surface and Volume Properties
Accessible surface: 648.041	Positive charged surface: 380.907	Negative charged surface: 262.297	Volume: 351.75
Hydrophobic surface: 520.781	Hydrophilic surface: 127.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.