MMsINC Database Search


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MMsINC code: MMs02783093

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₂+

SMILES:

Clc1ccc(OC(C(=O)N2CC[NH+](CC2)Cc2ccccc2)(C)C)cc1

InChI:

InChI=1/C21H25ClN2O2/c1-21(2,26-19-10-8-18(22)9-11-19)20(25)24-14-12-23(13-15-24)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.086 kcal/mol

Physical Properties
Molecular Weight: 373.904 g/mol	logS: -4.68079	SlogP: 2.6911	Reactive groups: 0

Topological Properties
Globularity: 0.163014	Sterimol/B1: 2.44172	Sterimol/B2: 2.53706	Sterimol/B3: 6.12919
Sterimol/B4: 8.89701	Sterimol/L: 15.2855

Surface and Volume Properties
Accessible surface: 647.241	Positive charged surface: 394.407	Negative charged surface: 252.834	Volume: 374
Hydrophobic surface: 574.611	Hydrophilic surface: 72.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02783092
PUBCHEM-ZINC01173571