MMsINC Database Search


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MMsINC code: MMs02900249

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc(\C=N\NC(=O)C(=O)Nc2ccc(cc2)CC)c(O)cc1

InChI:

InChI=1/C18H19N3O4/c1-3-12-4-6-14(7-5-12)20-17(23)18(24)21-19-11-13-10-15(25-2)8-9-16(13)22/h4-11,22H,3H2,1-2H3,(H,20,23)(H,21,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.936 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.44425	SlogP: 2.05197	Reactive groups: 0

Topological Properties
Globularity: 0.0105179	Sterimol/B1: 2.36179	Sterimol/B2: 2.41285	Sterimol/B3: 3.79004
Sterimol/B4: 5.41132	Sterimol/L: 22.2256

Surface and Volume Properties
Accessible surface: 630.838	Positive charged surface: 422.866	Negative charged surface: 207.972	Volume: 322.5
Hydrophobic surface: 435.748	Hydrophilic surface: 195.09

Pharmacophoric Properties
Hydrogen bond donors: 3	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.