MMsINC Database Search


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MMsINC code: MMs02391333

Type: Neutral
Formula: C₂₃H₂₄ClN₂+

SMILES:

Clc1ccccc1C(c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1

InChI:

InChI=1/C23H24ClN2/c1-25(2)19-13-9-17(10-14-19)23(21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4/h5-16H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.058 kcal/mol

Physical Properties
Molecular Weight: 363.912 g/mol	logS: -5.76926	SlogP: 4.86429	Reactive groups: 0

Topological Properties
Globularity: 0.0936129	Sterimol/B1: 2.38036	Sterimol/B2: 3.97484	Sterimol/B3: 6.02423
Sterimol/B4: 9.22505	Sterimol/L: 16.4323

Surface and Volume Properties
Accessible surface: 639.345	Positive charged surface: 447.757	Negative charged surface: 189.815	Volume: 372.5
Hydrophobic surface: 632.48	Hydrophilic surface: 6.865

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.