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MMsINC code: MMs00484168

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O(C(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1nc[nH]c1)C

InChI:

InChI=1/C16H20N4O3/c1-23-16(22)14(8-12-9-18-10-19-12)20-15(21)13(17)7-11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9224 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.27852	SlogP: 0.17994	Reactive groups: 0

Topological Properties
Globularity: 0.120786	Sterimol/B1: 2.07734	Sterimol/B2: 3.55097	Sterimol/B3: 4.6571
Sterimol/B4: 10.1197	Sterimol/L: 14.8754

Surface and Volume Properties
Accessible surface: 588.631	Positive charged surface: 414.345	Negative charged surface: 174.286	Volume: 306.625
Hydrophobic surface: 428.547	Hydrophilic surface: 160.084

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00484170
BACHEM-ZINC02561087