MMsINC Database Search


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MMsINC code: MMs01152723

Type: Neutral
Formula: C₁₉H₂₉N₃O₃

SMILES:

O(CCNC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCC1)C

InChI:

InChI=1/C19H29N3O3/c1-14(2)12-18(23)21-15-6-7-17(22-9-4-5-10-22)16(13-15)19(24)20-8-11-25-3/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.706 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.5951	SlogP: 2.6476	Reactive groups: 0

Topological Properties
Globularity: 0.049361	Sterimol/B1: 3.13842	Sterimol/B2: 3.63057	Sterimol/B3: 4.83942
Sterimol/B4: 7.49071	Sterimol/L: 16.5667

Surface and Volume Properties
Accessible surface: 642.334	Positive charged surface: 513.423	Negative charged surface: 128.911	Volume: 353.75
Hydrophobic surface: 521.808	Hydrophilic surface: 120.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.