MMsINC Database Search


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MMsINC code: MMs02638301

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1ccccc1NC(=O)CC(NCc1cccnc1)C(O)=O

InChI:

InChI=1/C17H19N3O4/c1-24-15-7-3-2-6-13(15)20-16(21)9-14(17(22)23)19-11-12-5-4-8-18-10-12/h2-8,10,14,19H,9,11H2,1H3,(H,20,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8834 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -1.79181	SlogP: 1.9282	Reactive groups: 0

Topological Properties
Globularity: 0.121406	Sterimol/B1: 2.42824	Sterimol/B2: 5.72688	Sterimol/B3: 6.49027
Sterimol/B4: 6.7869	Sterimol/L: 15.5005

Surface and Volume Properties
Accessible surface: 597.463	Positive charged surface: 422.852	Negative charged surface: 174.611	Volume: 309.625
Hydrophobic surface: 450.349	Hydrophilic surface: 147.114

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.