MMsINC Database Search


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MMsINC code: MMs01393791

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCCCC)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-2-3-11-18-15(21)12-20-16(22)14(19-17(20)23)10-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,18,21)(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2819 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.2824	SlogP: 1.45587	Reactive groups: 0

Topological Properties
Globularity: 0.0317709	Sterimol/B1: 2.82121	Sterimol/B2: 3.51782	Sterimol/B3: 3.76824
Sterimol/B4: 4.80311	Sterimol/L: 21.417

Surface and Volume Properties
Accessible surface: 625.402	Positive charged surface: 409.928	Negative charged surface: 215.474	Volume: 314.375
Hydrophobic surface: 450.008	Hydrophilic surface: 175.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.