MMsINC Database Search


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MMsINC code: MMs02054810

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(CC(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)C1)c1ccccc1

InChI:

InChI=1/C21H19N3O3/c1-13-19(16-9-5-6-10-17(16)22-13)20(26)21(27)23-14-11-18(25)24(12-14)15-7-3-2-4-8-15/h2-10,14,22H,11-12H2,1H3,(H,23,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2753 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.38685	SlogP: 2.58072	Reactive groups: 0

Topological Properties
Globularity: 0.0579724	Sterimol/B1: 2.11841	Sterimol/B2: 3.22267	Sterimol/B3: 4.95369
Sterimol/B4: 8.52387	Sterimol/L: 18.4329

Surface and Volume Properties
Accessible surface: 627.954	Positive charged surface: 352.285	Negative charged surface: 271.388	Volume: 342.5
Hydrophobic surface: 502.297	Hydrophilic surface: 125.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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.