MMsINC Database Search


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MMsINC code: MMs02842442

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

OC(=O)c1ccccc1C(=O)NCCNC(=O)C1=CC(NC1(C)C)(C)C

InChI:

InChI=1/C19H25N3O4/c1-18(2)11-14(19(3,4)22-18)16(24)21-10-9-20-15(23)12-7-5-6-8-13(12)17(25)26/h5-8,11,22H,9-10H2,1-4H3,(H,20,23)(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1195 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.41301	SlogP: 1.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0469327	Sterimol/B1: 2.19063	Sterimol/B2: 4.03752	Sterimol/B3: 5.23271
Sterimol/B4: 5.84659	Sterimol/L: 18.5354

Surface and Volume Properties
Accessible surface: 642.55	Positive charged surface: 425.568	Negative charged surface: 216.982	Volume: 350.375
Hydrophobic surface: 399.404	Hydrophilic surface: 243.146

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.