MMsINC Database Search


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MMsINC code: MMs02064773

Type: Ionized
Formula: C₂₁H₂₇ClN₃O+

SMILES:

Clc1ccc(cc1)C(=O)NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H26ClN3O/c1-16-3-5-17(6-4-16)20(25-13-11-24(2)12-14-25)15-23-21(26)18-7-9-19(22)10-8-18/h3-10,20H,11-15H2,1-2H3,(H,23,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7022 kcal/mol

Physical Properties
Molecular Weight: 372.92 g/mol	logS: -4.42735	SlogP: 2.04532	Reactive groups: 0

Topological Properties
Globularity: 0.0985513	Sterimol/B1: 3.26711	Sterimol/B2: 3.6254	Sterimol/B3: 3.68197
Sterimol/B4: 8.84857	Sterimol/L: 18.7131

Surface and Volume Properties
Accessible surface: 660.211	Positive charged surface: 443.426	Negative charged surface: 216.785	Volume: 379
Hydrophobic surface: 627.164	Hydrophilic surface: 33.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02064772
IFLAB-ZINC04850815