MMsINC Database Search


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MMsINC code: MMs01274794

Type: Neutral
Formula: C₁₅H₂₂N₄O₅

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)CCC(O)=O)CC(C)C

InChI:

InChI=1/C15H22N4O5/c1-9(2)8-19-13-12(14(22)17-15(19)23)18(6-7-24-3)10(16-13)4-5-11(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7711 kcal/mol

Physical Properties
Molecular Weight: 338.364 g/mol	logS: -1.41232	SlogP: 1.13887	Reactive groups: 0

Topological Properties
Globularity: 0.119068	Sterimol/B1: 2.96378	Sterimol/B2: 4.25745	Sterimol/B3: 4.80301
Sterimol/B4: 6.8117	Sterimol/L: 14.9315

Surface and Volume Properties
Accessible surface: 568.711	Positive charged surface: 410.122	Negative charged surface: 158.588	Volume: 309
Hydrophobic surface: 309.766	Hydrophilic surface: 258.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01274795
ENAMINE-ZINC02650106