MMsINC Database Search


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MMsINC code: MMs03118572

Type: Neutral
Formula: C₁₄H₂₁N₃O₆

SMILES:

O1C(C2OC(OC2C1n1cnc(C(OCC)=O)c1N)(C)C)CO

InChI:

InChI=1/C14H21N3O6/c1-4-20-13(19)8-11(15)17(6-16-8)12-10-9(7(5-18)21-12)22-14(2,3)23-10/h6-7,9-10,12,18H,4-5,15H2,1-3H3/t7-,9+,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5948 kcal/mol

Physical Properties
Molecular Weight: 327.337 g/mol	logS: -1.89128	SlogP: 0.1473	Reactive groups: 0

Topological Properties
Globularity: 0.135492	Sterimol/B1: 2.50828	Sterimol/B2: 4.52974	Sterimol/B3: 5.19965
Sterimol/B4: 5.54962	Sterimol/L: 16.1645

Surface and Volume Properties
Accessible surface: 564.588	Positive charged surface: 414.207	Negative charged surface: 150.381	Volume: 295.25
Hydrophobic surface: 336.16	Hydrophilic surface: 228.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.