MMsINC Database Search


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MMsINC code: MMs00333915

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C22H19N3O4/c1-13-9-14(22-25-20-19(29-22)5-4-8-23-20)6-7-18(13)24-21(26)15-10-16(27-2)12-17(11-15)28-3/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.297 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.38325	SlogP: 4.46772	Reactive groups: 0

Topological Properties
Globularity: 0.00865649	Sterimol/B1: 2.05246	Sterimol/B2: 2.16273	Sterimol/B3: 3.54133
Sterimol/B4: 7.62736	Sterimol/L: 21.0826

Surface and Volume Properties
Accessible surface: 669.255	Positive charged surface: 454.979	Negative charged surface: 214.276	Volume: 361.75
Hydrophobic surface: 558.763	Hydrophilic surface: 110.492

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.