MMsINC Database Search


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MMsINC code: MMs02348814

Type: Neutral
Formula: C₂₃H₂₃ClN+

SMILES:

Clc1ccc(cc1)CC1([N+](C)(C)C)c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C23H23ClN/c1-25(2,3)23(16-17-12-14-18(24)15-13-17)21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-15H,16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.57 kcal/mol

Physical Properties
Molecular Weight: 348.897 g/mol	logS: -6.23839	SlogP: 5.82437	Reactive groups: 0

Topological Properties
Globularity: 0.552564	Sterimol/B1: 2.52865	Sterimol/B2: 4.82386	Sterimol/B3: 6.09578
Sterimol/B4: 7.19786	Sterimol/L: 13.3141

Surface and Volume Properties
Accessible surface: 541.21	Positive charged surface: 331.633	Negative charged surface: 209.019	Volume: 351.5
Hydrophobic surface: 496.692	Hydrophilic surface: 44.518

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.