MMsINC Database Search


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MMsINC code: MMs00264478

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

O(CC=C)c1ccccc1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C16H18N2O/c1-2-10-19-16-8-4-3-7-15(16)13-18-12-14-6-5-9-17-11-14/h2-9,11,18H,1,10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4789 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -2.15736	SlogP: 2.4428	Reactive groups: 0

Topological Properties
Globularity: 0.11193	Sterimol/B1: 2.097	Sterimol/B2: 2.72773	Sterimol/B3: 4.40662
Sterimol/B4: 8.26624	Sterimol/L: 14.2482

Surface and Volume Properties
Accessible surface: 508.742	Positive charged surface: 349.241	Negative charged surface: 159.502	Volume: 273.75
Hydrophobic surface: 423.138	Hydrophilic surface: 85.604

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

search links for this molecule:

Parent related molecule:

MMs00264477
ASINEX-ZINC02178091