MMsINC Database Search


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MMsINC code: MMs02353050

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

O=C(NCC[NH2+]Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18N2O/c19-16(15-9-5-2-6-10-15)18-12-11-17-13-14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1991 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -3.04146	SlogP: 1.4464	Reactive groups: 0

Topological Properties
Globularity: 0.026947	Sterimol/B1: 2.97734	Sterimol/B2: 3.36856	Sterimol/B3: 3.59812
Sterimol/B4: 3.94482	Sterimol/L: 18.6108

Surface and Volume Properties
Accessible surface: 539.394	Positive charged surface: 344.002	Negative charged surface: 195.392	Volume: 273.875
Hydrophobic surface: 464.76	Hydrophilic surface: 74.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02353049
NCID-ZINC01729973