MMsINC Database Search


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MMsINC code: MMs00402768

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1ccccc1C(=O)NC1CCN(CC1)CC(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H24ClN3O3/c1-28-19-9-5-4-8-18(19)24-20(26)14-25-12-10-15(11-13-25)23-21(27)16-6-2-3-7-17(16)22/h2-9,15H,10-14H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.259 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.76238	SlogP: 3.1815	Reactive groups: 0

Topological Properties
Globularity: 0.0576009	Sterimol/B1: 3.59149	Sterimol/B2: 3.7634	Sterimol/B3: 5.22283
Sterimol/B4: 5.74174	Sterimol/L: 20.768

Surface and Volume Properties
Accessible surface: 685.461	Positive charged surface: 452.143	Negative charged surface: 233.319	Volume: 374
Hydrophobic surface: 617.969	Hydrophilic surface: 67.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00402769
ASINEX-ZINC04908894