MMsINC Database Search


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MMsINC code: MMs00188548

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OCC)cc2)c(cc1)C

InChI:

InChI=1/C22H19N3O3/c1-3-27-17-10-8-15(9-11-17)21(26)24-18-13-16(7-6-14(18)2)22-25-20-19(28-22)5-4-12-23-20/h4-13H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.935 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.66008	SlogP: 4.84922	Reactive groups: 0

Topological Properties
Globularity: 0.0113421	Sterimol/B1: 2.499	Sterimol/B2: 3.42996	Sterimol/B3: 4.5452
Sterimol/B4: 7.85598	Sterimol/L: 21.1135

Surface and Volume Properties
Accessible surface: 670.398	Positive charged surface: 416.382	Negative charged surface: 254.016	Volume: 355.375
Hydrophobic surface: 546.552	Hydrophilic surface: 123.846

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.