MMsINC Database Search


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MMsINC code: MMs00440592

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(CC)c1cc(ccc1)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N2O/c1-2-22-17-7-5-6-15(12-17)13-20-11-10-16-14-21-19-9-4-3-8-18(16)19/h3-9,12,14,20-21H,2,10-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8789 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.59785	SlogP: 3.13907	Reactive groups: 0

Topological Properties
Globularity: 0.0215504	Sterimol/B1: 2.78874	Sterimol/B2: 2.99553	Sterimol/B3: 3.58464
Sterimol/B4: 6.81094	Sterimol/L: 19.8242

Surface and Volume Properties
Accessible surface: 617.498	Positive charged surface: 415.39	Negative charged surface: 196.974	Volume: 317.375
Hydrophobic surface: 511.084	Hydrophilic surface: 106.414

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

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Parent related molecule:

MMs00440591
ASINEX-ZINC05059116