MMsINC Database Search


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MMsINC code: MMs01180003

Type: Ionized
Formula: C₁₉H₂₀N₃O+

SMILES:

O1CCc2cc(ccc12)C[NH2+]Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-2-4-15(5-3-1)19-21-13-17(22-19)12-20-11-14-6-7-18-16(10-14)8-9-23-18/h1-7,10,13,20H,8-9,11-12H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2175 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -4.54594	SlogP: 2.80797	Reactive groups: 0

Topological Properties
Globularity: 0.0719472	Sterimol/B1: 2.47462	Sterimol/B2: 3.88058	Sterimol/B3: 3.98847
Sterimol/B4: 8.59559	Sterimol/L: 16.5384

Surface and Volume Properties
Accessible surface: 593.491	Positive charged surface: 405.367	Negative charged surface: 188.124	Volume: 313.625
Hydrophobic surface: 503.206	Hydrophilic surface: 90.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01180002
COMGENEX-ZINC06677547