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BACHEM-ZINC02561087

MMsINC code: MMs00484170

Type: Ionized
Formula: C₁₆H₂₂N₄O₃+2

SMILES:

O(C(=O)C(NC(=O)C([NH3+])Cc1ccccc1)Cc1[nH+]c[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)/p+2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1714 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.22974	SlogP: -1.11776	Reactive groups: 0

Topological Properties
Globularity: 0.0522283	Sterimol/B1: 2.05759	Sterimol/B2: 3.30723	Sterimol/B3: 3.75767
Sterimol/B4: 8.18773	Sterimol/L: 17.5067

Surface and Volume Properties
Accessible surface: 591.356	Positive charged surface: 458.43	Negative charged surface: 132.926	Volume: 310.625
Hydrophobic surface: 390.534	Hydrophilic surface: 200.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs00484168
BACHEM-ZINC02561087