MMsINC Database Search


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MMsINC code: MMs03091444

Type: Neutral
Formula: C₂₄H₂₄ClN₂O+

SMILES:

ClCc1ccc(cc1)C=1c2c(OC3=CC(=[N+](C)C)C=CC=13)cc(N(C)C)cc2

InChI:

InChI=1/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.468 kcal/mol

Physical Properties
Molecular Weight: 391.922 g/mol	logS: -6.35879	SlogP: 4.93619	Reactive groups: 1

Topological Properties
Globularity: 0.0404157	Sterimol/B1: 3.30343	Sterimol/B2: 3.53713	Sterimol/B3: 4.20332
Sterimol/B4: 10.5915	Sterimol/L: 16.5718

Surface and Volume Properties
Accessible surface: 673.976	Positive charged surface: 476.845	Negative charged surface: 193.219	Volume: 387.875
Hydrophobic surface: 587.686	Hydrophilic surface: 86.29

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.