MMsINC Database Search


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MMsINC code: MMs00334227

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(CC)c1ccc(cc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C16H20N2O2/c1-3-20-15-7-6-13(9-16(15)19-2)10-18-12-14-5-4-8-17-11-14/h4-9,11,18H,3,10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2403 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.03872	SlogP: 2.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0974661	Sterimol/B1: 2.51035	Sterimol/B2: 2.95401	Sterimol/B3: 5.20899
Sterimol/B4: 6.92303	Sterimol/L: 16.553

Surface and Volume Properties
Accessible surface: 578.526	Positive charged surface: 450.697	Negative charged surface: 127.828	Volume: 287
Hydrophobic surface: 496.461	Hydrophilic surface: 82.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00334226
ASINEX-ZINC04413457