MMsINC Database Search


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MMsINC code: MMs02692095

Type: Neutral
Formula: C₂₀H₁₇N₂O+

SMILES:

O=C1N(C(=[N+](c2c1cccc2)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17N2O/c1-14-21(2)19-10-6-5-9-18(19)20(23)22(14)17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9189 kcal/mol

Physical Properties
Molecular Weight: 301.369 g/mol	logS: -5.66418	SlogP: 4.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0921263	Sterimol/B1: 2.36793	Sterimol/B2: 3.92847	Sterimol/B3: 4.37945
Sterimol/B4: 7.14431	Sterimol/L: 16.338

Surface and Volume Properties
Accessible surface: 527.21	Positive charged surface: 312.805	Negative charged surface: 205.568	Volume: 299.375
Hydrophobic surface: 467.971	Hydrophilic surface: 59.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.