MMsINC Database Search


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MMsINC code: MMs00466234

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(c2cc(ccc2)C(=O)C)C(=O)N2CCc3c([nH]c4c3cccc4)C12C

InChI:

InChI=1/C22H19N3O3/c1-13(26)14-6-5-7-15(12-14)25-20(27)22(2)19-17(10-11-24(22)21(25)28)16-8-3-4-9-18(16)23-19/h3-9,12,23H,10-11H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0986 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.78643	SlogP: 3.92207	Reactive groups: 0

Topological Properties
Globularity: 0.101636	Sterimol/B1: 3.08616	Sterimol/B2: 3.28578	Sterimol/B3: 4.98999
Sterimol/B4: 7.28996	Sterimol/L: 16.8956

Surface and Volume Properties
Accessible surface: 601.841	Positive charged surface: 344.179	Negative charged surface: 251.966	Volume: 346.375
Hydrophobic surface: 481.464	Hydrophilic surface: 120.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.