MMsINC Database Search


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MMsINC code: MMs01755667

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)CO)NCCc1ccccc1)C

InChI:

InChI=1/C18H23N5O4/c1-21-15-14(16(26)22(2)18(21)27)23(10-13(25)11-24)17(20-15)19-9-8-12-6-4-3-5-7-12/h3-7,13,24-25H,8-11H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2802 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -2.51082	SlogP: 0.79907	Reactive groups: 0

Topological Properties
Globularity: 0.0567651	Sterimol/B1: 2.35628	Sterimol/B2: 3.23662	Sterimol/B3: 4.25009
Sterimol/B4: 11.1357	Sterimol/L: 17.3182

Surface and Volume Properties
Accessible surface: 649.421	Positive charged surface: 474.188	Negative charged surface: 175.233	Volume: 349
Hydrophobic surface: 471.564	Hydrophilic surface: 177.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.