MMsINC Database Search


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MMsINC code: MMs01751678

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)CCO)-c1ccccc1)C

InChI:

InChI=1/C16H17N3O3/c1-17-12-10-19(8-9-20)14(11-6-4-3-5-7-11)13(12)15(21)18(2)16(17)22/h3-7,10,20H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3886 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.25579	SlogP: 2.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0942819	Sterimol/B1: 2.70118	Sterimol/B2: 3.29234	Sterimol/B3: 3.3853
Sterimol/B4: 7.04544	Sterimol/L: 12.6869

Surface and Volume Properties
Accessible surface: 521.543	Positive charged surface: 377.147	Negative charged surface: 144.396	Volume: 282.5
Hydrophobic surface: 393.505	Hydrophilic surface: 128.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.