MMsINC Database Search


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MMsINC code: MMs00334368

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O(CC(=O)NC(C)(C)C)c1ccc(cc1OC)CNCc1ccncc1

InChI:

InChI=1/C20H27N3O3/c1-20(2,3)23-19(24)14-26-17-6-5-16(11-18(17)25-4)13-22-12-15-7-9-21-10-8-15/h5-11,22H,12-14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0791 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -2.8901	SlogP: 3.2063	Reactive groups: 0

Topological Properties
Globularity: 0.057987	Sterimol/B1: 2.58053	Sterimol/B2: 4.72307	Sterimol/B3: 5.9177
Sterimol/B4: 6.78736	Sterimol/L: 19.6927

Surface and Volume Properties
Accessible surface: 689.154	Positive charged surface: 518.468	Negative charged surface: 170.686	Volume: 364
Hydrophobic surface: 546.67	Hydrophilic surface: 142.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00334369
ASINEX-ZINC04413599