MMsINC Database Search


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MMsINC code: MMs01782323

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C)c1cc2c3N=CN(CCCOC)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C16H19N3O4/c1-21-6-4-5-19-9-17-14-10-7-12(22-2)13(23-3)8-11(10)18-15(14)16(19)20/h7-9,18H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7187 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.86973	SlogP: 2.3372	Reactive groups: 0

Topological Properties
Globularity: 0.027893	Sterimol/B1: 2.47821	Sterimol/B2: 4.16933	Sterimol/B3: 4.29124
Sterimol/B4: 5.38499	Sterimol/L: 18.4375

Surface and Volume Properties
Accessible surface: 575.523	Positive charged surface: 461.518	Negative charged surface: 109.168	Volume: 297
Hydrophobic surface: 449.988	Hydrophilic surface: 125.535

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.