MMsINC Database Search


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MMsINC code: MMs03211541

Type: Neutral
Formula: C₂₂H₂₂ClN₂O+

SMILES:

Clc1c2c3c(ccc2)C(=[N+](c3cc1)C)c1ccc(N(CCO)CC)cc1

InChI:

InChI=1/C22H22ClN2O/c1-3-25(13-14-26)16-9-7-15(8-10-16)22-18-6-4-5-17-19(23)11-12-20(21(17)18)24(22)2/h4-12,26H,3,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.443 kcal/mol

Physical Properties
Molecular Weight: 365.884 g/mol	logS: -6.26469	SlogP: 4.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0775338	Sterimol/B1: 2.01768	Sterimol/B2: 3.79994	Sterimol/B3: 6.2076
Sterimol/B4: 6.61589	Sterimol/L: 17.0982

Surface and Volume Properties
Accessible surface: 609.862	Positive charged surface: 387.622	Negative charged surface: 211.463	Volume: 356.5
Hydrophobic surface: 520.302	Hydrophilic surface: 89.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.