MMsINC Database Search


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MMsINC code: MMs00292102

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C1N(CCC(=O)NCc2cccnc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H17N3O3/c25-18(23-13-14-4-3-10-22-12-14)9-11-24-20(26)16-7-1-5-15-6-2-8-17(19(15)16)21(24)27/h1-8,10,12H,9,11,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6719 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.37686	SlogP: 2.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0619224	Sterimol/B1: 2.51824	Sterimol/B2: 3.26912	Sterimol/B3: 5.08332
Sterimol/B4: 7.23162	Sterimol/L: 18.3415

Surface and Volume Properties
Accessible surface: 614.725	Positive charged surface: 377.426	Negative charged surface: 226.227	Volume: 334.25
Hydrophobic surface: 486.372	Hydrophilic surface: 128.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.