MMsINC Database Search


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MMsINC code: MMs01972326

Type: Neutral
Formula: C₂₀H₂₁N₂O+

SMILES:

O(CC)c1ccc(-[n+]2c3n(cc2-c2ccccc2)CCC3)cc1

InChI:

InChI=1/C20H21N2O/c1-2-23-18-12-10-17(11-13-18)22-19(16-7-4-3-5-8-16)15-21-14-6-9-20(21)22/h3-5,7-8,10-13,15H,2,6,9,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.209 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -4.56682	SlogP: 4.04307	Reactive groups: 0

Topological Properties
Globularity: 0.0649296	Sterimol/B1: 3.08774	Sterimol/B2: 3.91957	Sterimol/B3: 5.16935
Sterimol/B4: 7.94938	Sterimol/L: 14.9592

Surface and Volume Properties
Accessible surface: 576.521	Positive charged surface: 411.512	Negative charged surface: 165.008	Volume: 317.25
Hydrophobic surface: 509.279	Hydrophilic surface: 67.242

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.