MMsINC Database Search


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MMsINC code: MMs02227529

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(Cc1c(n(C)c(C)c1COC(=O)NC)-c1ccccc1)C(=O)NC

InChI:

InChI=1/C18H23N3O4/c1-12-14(10-24-17(22)19-2)15(11-25-18(23)20-3)16(21(12)4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9102 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.87658	SlogP: 3.60452	Reactive groups: 0

Topological Properties
Globularity: 0.104094	Sterimol/B1: 2.06898	Sterimol/B2: 3.45579	Sterimol/B3: 3.64174
Sterimol/B4: 11.2084	Sterimol/L: 16.0276

Surface and Volume Properties
Accessible surface: 640.872	Positive charged surface: 475.141	Negative charged surface: 165.73	Volume: 335.875
Hydrophobic surface: 492.306	Hydrophilic surface: 148.566

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