MMsINC Database Search


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MMsINC code: MMs01655356

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C21H23N3O2/c1-21(2,3)24(13-16-9-5-4-6-10-16)19(25)14-23-15-22-18-12-8-7-11-17(18)20(23)26/h4-12,15H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.926 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.79785	SlogP: 3.8959	Reactive groups: 0

Topological Properties
Globularity: 0.101817	Sterimol/B1: 3.33453	Sterimol/B2: 3.66082	Sterimol/B3: 4.0376
Sterimol/B4: 8.09809	Sterimol/L: 16.0226

Surface and Volume Properties
Accessible surface: 583.75	Positive charged surface: 350.974	Negative charged surface: 232.776	Volume: 348
Hydrophobic surface: 450.098	Hydrophilic surface: 133.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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.