MMsINC Database Search


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MMsINC code: MMs02467961

Type: Neutral
Formula: C₁₇H₂₇N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)N1CCCCCCC1

InChI:

InChI=1/C17H27N3O4/c1-12-10-20(15-9-13(22)14(11-21)24-15)17(23)18-16(12)19-7-5-3-2-4-6-8-19/h10,13-15,21-22H,2-9,11H2,1H3/t13-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.768 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -1.75283	SlogP: 1.4586	Reactive groups: 0

Topological Properties
Globularity: 0.12165	Sterimol/B1: 2.35175	Sterimol/B2: 3.67371	Sterimol/B3: 4.70819
Sterimol/B4: 7.7257	Sterimol/L: 15.0341

Surface and Volume Properties
Accessible surface: 562.835	Positive charged surface: 421.734	Negative charged surface: 141.101	Volume: 321.5
Hydrophobic surface: 411.599	Hydrophilic surface: 151.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.