MMsINC Database Search


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MMsINC code: MMs01168921

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(C)c(c1)C(=O)NCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9722 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.60218	SlogP: 1.8311	Reactive groups: 0

Topological Properties
Globularity: 0.0213851	Sterimol/B1: 2.25394	Sterimol/B2: 3.02793	Sterimol/B3: 3.15443
Sterimol/B4: 9.55345	Sterimol/L: 16.1557

Surface and Volume Properties
Accessible surface: 570.501	Positive charged surface: 439.856	Negative charged surface: 130.645	Volume: 284.5
Hydrophobic surface: 491.599	Hydrophilic surface: 78.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.