MMsINC Database Search


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MMsINC code: MMs03158010

Type: Neutral
Formula: C₁₉H₂₀N₃O+

SMILES:

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

InChI:

InChI=1/C19H19N3O/c1-14-8-10-15(11-9-14)17-12-22(19(20)21(17)2)13-18(23)16-6-4-3-5-7-16/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)=54.9046 kcal/mol

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

Topological Properties
Globularity: 0.0545099	Sterimol/B1: 2.68296	Sterimol/B2: 3.62489	Sterimol/B3: 3.63823
Sterimol/B4: 6.90229	Sterimol/L: 18.3381

Surface and Volume Properties
Accessible surface: 575.089	Positive charged surface: 373.254	Negative charged surface: 201.834	Volume: 311.25
Hydrophobic surface: 455.64	Hydrophilic surface: 119.449

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.