MMsINC Database Search


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MMsINC code: MMs00284638

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)CNC(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-20(2,3)21-14-19(24)23-22-13-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-13,21H,14-15H2,1-3H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.429 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.3371	SlogP: 3.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0241875	Sterimol/B1: 2.38708	Sterimol/B2: 4.23448	Sterimol/B3: 4.88167
Sterimol/B4: 4.94879	Sterimol/L: 22.8039

Surface and Volume Properties
Accessible surface: 681.675	Positive charged surface: 424.864	Negative charged surface: 256.811	Volume: 351
Hydrophobic surface: 519.79	Hydrophilic surface: 161.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00284639
ASINEX-ZINC03058176