MMsINC Database Search


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MMsINC code: MMs00334840

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O4/c1-27-17-8-10-18(11-9-17)28-14-20(26)24-13-15-4-6-16(7-5-15)22-25-21-19(29-22)3-2-12-23-21/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.343 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.19326	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.0256086	Sterimol/B1: 2.00906	Sterimol/B2: 3.65604	Sterimol/B3: 3.8121
Sterimol/B4: 7.98236	Sterimol/L: 22.8131

Surface and Volume Properties
Accessible surface: 705.922	Positive charged surface: 460.058	Negative charged surface: 245.864	Volume: 366.375
Hydrophobic surface: 567.723	Hydrophilic surface: 138.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.