MMsINC Database Search


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MMsINC code: MMs01876348

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

O(C(=O)CCC(NC(=O)C)C(=O)NC(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H21N3O5/c1-11(20)18-13(8-9-14(21)24-2)15(22)19-16(23)17-10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,18,20)(H2,17,19,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1107 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -2.43133	SlogP: 0.7367	Reactive groups: 1

Topological Properties
Globularity: 0.045955	Sterimol/B1: 2.35194	Sterimol/B2: 3.02951	Sterimol/B3: 3.88779
Sterimol/B4: 9.68712	Sterimol/L: 17.7281

Surface and Volume Properties
Accessible surface: 624.806	Positive charged surface: 421.845	Negative charged surface: 202.961	Volume: 315.75
Hydrophobic surface: 453.16	Hydrophilic surface: 171.646

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.