MMsINC Database Search


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MMsINC code: MMs00966717

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(C(Nc2ccc(cc2)C(OCC)=O)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C22H19N3O3/c1-2-28-22(27)15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)21(26)25(20)17-6-5-13-23-14-17/h3-14,20,24H,2H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.879 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.29361	SlogP: 4.1249	Reactive groups: 0

Topological Properties
Globularity: 0.0745152	Sterimol/B1: 2.27531	Sterimol/B2: 5.25135	Sterimol/B3: 6.01645
Sterimol/B4: 7.89919	Sterimol/L: 17.5572

Surface and Volume Properties
Accessible surface: 635.693	Positive charged surface: 398.427	Negative charged surface: 237.266	Volume: 354.375
Hydrophobic surface: 511.462	Hydrophilic surface: 124.231

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.