MMsINC Database Search


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MMsINC code: MMs00897630

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(NC(=CC1)c1ccccc1)CC(=O)NCCCOC

InChI:

InChI=1/C16H21N3O3/c1-22-11-5-10-17-15(20)12-19-16(21)9-8-14(18-19)13-6-3-2-4-7-13/h2-4,6-8,18H,5,9-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9846 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.24142	SlogP: 0.9171	Reactive groups: 0

Topological Properties
Globularity: 0.0517045	Sterimol/B1: 2.58462	Sterimol/B2: 3.98781	Sterimol/B3: 4.37981
Sterimol/B4: 6.68741	Sterimol/L: 18.6135

Surface and Volume Properties
Accessible surface: 593.858	Positive charged surface: 426.488	Negative charged surface: 167.37	Volume: 297.625
Hydrophobic surface: 475.272	Hydrophilic surface: 118.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.