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MMsINC code: MMs00464556

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)N1CCC(CC1)C(=O)N)Cc1ccccc1

InChI:

InChI=1/C16H21N3O4/c17-14(20)12-6-8-19(9-7-12)16(23)18-13(15(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,17,20)(H,18,23)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1559 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -1.91097	SlogP: 0.58917	Reactive groups: 0

Topological Properties
Globularity: 0.119632	Sterimol/B1: 2.48624	Sterimol/B2: 3.80775	Sterimol/B3: 3.82686
Sterimol/B4: 9.1093	Sterimol/L: 15.0591

Surface and Volume Properties
Accessible surface: 557.604	Positive charged surface: 359.81	Negative charged surface: 197.793	Volume: 299.75
Hydrophobic surface: 345.524	Hydrophilic surface: 212.08

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00464557
AURORAFEINCHEMIE-ZINC04046046