MMsINC Database Search


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MMsINC code: MMs02996392

Type: Neutral
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C(C[n+]1c2c(n(CC)c1N)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O/c1-3-20-15-6-4-5-7-16(15)21(18(20)19)12-17(22)14-10-8-13(2)9-11-14/h4-11,19H,3,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5045 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.79121	SlogP: 3.25502	Reactive groups: 0

Topological Properties
Globularity: 0.0617055	Sterimol/B1: 2.44834	Sterimol/B2: 3.01904	Sterimol/B3: 4.43096
Sterimol/B4: 7.87306	Sterimol/L: 16.1945

Surface and Volume Properties
Accessible surface: 553.94	Positive charged surface: 349.956	Negative charged surface: 203.983	Volume: 299.875
Hydrophobic surface: 438.285	Hydrophilic surface: 115.655

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.