MMsINC Database Search


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MMsINC code: MMs01933837

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C21H23N3O2/c1-15(2)16-9-11-17(12-10-16)23-20(25)8-5-13-24-14-22-19-7-4-3-6-18(19)21(24)26/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7339 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.56622	SlogP: 4.3445	Reactive groups: 0

Topological Properties
Globularity: 0.0411953	Sterimol/B1: 2.90307	Sterimol/B2: 3.37	Sterimol/B3: 4.76226
Sterimol/B4: 5.19387	Sterimol/L: 20.5696

Surface and Volume Properties
Accessible surface: 647.838	Positive charged surface: 423.745	Negative charged surface: 224.092	Volume: 349.5
Hydrophobic surface: 502.607	Hydrophilic surface: 145.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.