MMsINC Database Search


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MMsINC code: MMs00305642

Type: Neutral
Formula: C₂₃H₂₃N₂+

SMILES:

[n+]1(c2c(cc(cc2)C)ccc1\C=C\c1c2c(n(c1)C)cccc2)CC

InChI:

InChI=1/C23H23N2/c1-4-25-20(12-10-18-15-17(2)9-14-22(18)25)13-11-19-16-24(3)23-8-6-5-7-21(19)23/h5-16H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.531 kcal/mol

Physical Properties
Molecular Weight: 327.451 g/mol	logS: -5.22828	SlogP: 5.74332	Reactive groups: 0

Topological Properties
Globularity: 0.0173647	Sterimol/B1: 2.04179	Sterimol/B2: 2.55218	Sterimol/B3: 4.41086
Sterimol/B4: 7.85499	Sterimol/L: 18.5476

Surface and Volume Properties
Accessible surface: 606.679	Positive charged surface: 367.645	Negative charged surface: 228.746	Volume: 350.875
Hydrophobic surface: 551.06	Hydrophilic surface: 55.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.