MMsINC Database Search


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MMsINC code: MMs02199746

Type: Neutral
Formula: C₂₁H₂₆ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[N+](CC)(CC)CC)cc1

InChI:

InChI=1/C21H25ClN2O2/c1-4-24(5-2,6-3)15-20(25)23-19-13-12-17(22)14-18(19)21(26)16-10-8-7-9-11-16/h7-14H,4-6,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.28 kcal/mol

Physical Properties
Molecular Weight: 373.904 g/mol	logS: -5.14321	SlogP: 4.386	Reactive groups: 0

Topological Properties
Globularity: 0.146011	Sterimol/B1: 2.60257	Sterimol/B2: 4.70138	Sterimol/B3: 5.32682
Sterimol/B4: 7.81732	Sterimol/L: 14.0869

Surface and Volume Properties
Accessible surface: 600.827	Positive charged surface: 340.105	Negative charged surface: 260.722	Volume: 365.5
Hydrophobic surface: 487.589	Hydrophilic surface: 113.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.