MMsINC Database Search


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MMsINC code: MMs01705210

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C18H25N3O3/c1-5-18(14-9-7-6-8-10-14)16(23)21(17(24)20-18)11-15(22)19-13(4)12(2)3/h6-10,12-13H,5,11H2,1-4H3,(H,19,22)(H,20,24)/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6379 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.5619	SlogP: 2.3159	Reactive groups: 0

Topological Properties
Globularity: 0.0755279	Sterimol/B1: 2.5482	Sterimol/B2: 4.1185	Sterimol/B3: 4.1477
Sterimol/B4: 6.94692	Sterimol/L: 17.3789

Surface and Volume Properties
Accessible surface: 585.712	Positive charged surface: 366.679	Negative charged surface: 219.032	Volume: 331
Hydrophobic surface: 406.981	Hydrophilic surface: 178.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.