MMsINC Database Search


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MMsINC code: MMs00966716

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C21H17N3O3/c1-27-21(26)14-8-10-15(11-9-14)23-19-17-6-2-3-7-18(17)20(25)24(19)16-5-4-12-22-13-16/h2-13,19,23H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.494 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -3.9664	SlogP: 3.7348	Reactive groups: 0

Topological Properties
Globularity: 0.0546542	Sterimol/B1: 3.75069	Sterimol/B2: 3.7695	Sterimol/B3: 5.14282
Sterimol/B4: 7.73034	Sterimol/L: 16.9494

Surface and Volume Properties
Accessible surface: 602.316	Positive charged surface: 382.116	Negative charged surface: 220.2	Volume: 337.75
Hydrophobic surface: 499.333	Hydrophilic surface: 102.983

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.