MMsINC Database Search


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MMsINC code: MMs02609179

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCC(OC)OC

InChI:

InChI=1/C15H19N3O3/c1-19-13-6-4-11(5-7-13)12-8-16-15(17-9-12)18-10-14(20-2)21-3/h4-9,14H,10H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2983 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.32871	SlogP: 2.183	Reactive groups: 0

Topological Properties
Globularity: 0.0270988	Sterimol/B1: 2.96513	Sterimol/B2: 3.94261	Sterimol/B3: 3.99745
Sterimol/B4: 4.67349	Sterimol/L: 19.0025

Surface and Volume Properties
Accessible surface: 558.015	Positive charged surface: 442.1	Negative charged surface: 104.526	Volume: 283.75
Hydrophobic surface: 481.685	Hydrophilic surface: 76.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.