MMsINC Database Search


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MMsINC code: MMs01929185

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CCCCCC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H23N3O3/c1-16(26)17-10-12-18(13-11-17)24-21(27)9-3-2-6-14-25-15-23-20-8-5-4-7-19(20)22(25)28/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9621 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.77767	SlogP: 4.2039	Reactive groups: 0

Topological Properties
Globularity: 0.02651	Sterimol/B1: 3.29528	Sterimol/B2: 3.56304	Sterimol/B3: 4.3325
Sterimol/B4: 5.38904	Sterimol/L: 23.1495

Surface and Volume Properties
Accessible surface: 689.499	Positive charged surface: 439.968	Negative charged surface: 249.531	Volume: 369.75
Hydrophobic surface: 538.945	Hydrophilic surface: 150.554

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.