MMsINC Database Search


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MMsINC code: MMs02023339

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O=C1N(CCC1)CCCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H19N3O3/c21-15-7-3-9-20(15)10-4-8-18-17(23)16(22)13-11-19-14-6-2-1-5-12(13)14/h1-2,5-6,11,19H,3-4,7-10H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8556 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.65314	SlogP: 1.4793	Reactive groups: 0

Topological Properties
Globularity: 0.0224723	Sterimol/B1: 2.53283	Sterimol/B2: 3.37746	Sterimol/B3: 4.02197
Sterimol/B4: 6.12489	Sterimol/L: 19.3545

Surface and Volume Properties
Accessible surface: 582.937	Positive charged surface: 371.935	Negative charged surface: 205.158	Volume: 301.5
Hydrophobic surface: 422.775	Hydrophilic surface: 160.162

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.