MMsINC Database Search


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MMsINC code: MMs01369714

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)C(C)(C)C)c1ncnc2c1cccc2

InChI:

InChI=1/C21H23N3O2/c1-21(2,3)24(13-16-9-5-4-6-10-16)19(25)14-26-20-17-11-7-8-12-18(17)22-15-23-20/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)=134.158 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.31217	SlogP: 4.1023	Reactive groups: 0

Topological Properties
Globularity: 0.0737733	Sterimol/B1: 3.04255	Sterimol/B2: 3.51947	Sterimol/B3: 3.80719
Sterimol/B4: 8.21286	Sterimol/L: 16.1593

Surface and Volume Properties
Accessible surface: 603.096	Positive charged surface: 371.517	Negative charged surface: 226.707	Volume: 348.5
Hydrophobic surface: 457.662	Hydrophilic surface: 145.434

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.