MMsINC Database Search


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MMsINC code: MMs03157567

Type: Neutral
Formula: C₁₉H₂₀N₃O+

SMILES:

O=C(C[n+]1cc(n(C)c1N)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O/c1-14-8-10-16(11-9-14)18(23)13-22-12-17(21(2)19(22)20)15-6-4-3-5-7-15/h3-12,20H,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7382 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -5.0437	SlogP: 3.37872	Reactive groups: 0

Topological Properties
Globularity: 0.0515849	Sterimol/B1: 3.57869	Sterimol/B2: 3.7127	Sterimol/B3: 4.31102
Sterimol/B4: 5.66322	Sterimol/L: 18.1272

Surface and Volume Properties
Accessible surface: 575.999	Positive charged surface: 372.121	Negative charged surface: 203.878	Volume: 310.5
Hydrophobic surface: 455.382	Hydrophilic surface: 120.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.