MMsINC Database Search


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MMsINC code: MMs03685032

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)C(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2392 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.30033	SlogP: 1.26307	Reactive groups: 0

Topological Properties
Globularity: 0.180846	Sterimol/B1: 2.9983	Sterimol/B2: 3.64595	Sterimol/B3: 4.25478
Sterimol/B4: 8.65876	Sterimol/L: 12.7914

Surface and Volume Properties
Accessible surface: 537.1	Positive charged surface: 340.425	Negative charged surface: 193.151	Volume: 296.125
Hydrophobic surface: 305.089	Hydrophilic surface: 232.011

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.