MMsINC Database Search


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MMsINC code: MMs02823148

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O(\N=C(\c1ccccc1)/c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C16H19N3O/c1-19(2)11-12-20-18-16(14-7-4-3-5-8-14)15-9-6-10-17-13-15/h3-10,13H,11-12H2,1-2H3/p+1/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.778 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -2.3006	SlogP: 0.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0952433	Sterimol/B1: 3.08694	Sterimol/B2: 3.98294	Sterimol/B3: 4.645
Sterimol/B4: 5.73823	Sterimol/L: 15.0363

Surface and Volume Properties
Accessible surface: 531.919	Positive charged surface: 403.335	Negative charged surface: 128.584	Volume: 286.25
Hydrophobic surface: 464.748	Hydrophilic surface: 67.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02823147
PUBCHEM-ZINC01844439