MMsINC Database Search


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MMsINC code: MMs00428656

Type: Ionized
Formula: C₁₆H₂₀N₃O₃+

SMILES:

O(CC(=O)N)c1c(cccc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C16H19N3O3/c1-21-14-6-2-5-13(16(14)22-11-15(17)20)10-19-9-12-4-3-7-18-8-12/h2-8,19H,9-11H2,1H3,(H2,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5588 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -1.99007	SlogP: 0.7507	Reactive groups: 0

Topological Properties
Globularity: 0.158899	Sterimol/B1: 3.06346	Sterimol/B2: 3.63732	Sterimol/B3: 5.46877
Sterimol/B4: 6.53438	Sterimol/L: 14.4678

Surface and Volume Properties
Accessible surface: 549.101	Positive charged surface: 421.33	Negative charged surface: 127.771	Volume: 297.375
Hydrophobic surface: 430.081	Hydrophilic surface: 119.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00428655
ASINEX-ZINC04999687