MMsINC Database Search


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MMsINC code: MMs01161239

Type: Neutral
Formula: C₂₃H₂₆ClN₃O₂

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N(CCC)CCC)-c1cc(OC)ccc1

InChI:

InChI=1/C23H26ClN3O2/c1-4-13-26(14-5-2)23(28)22-16-20(17-9-8-10-18(15-17)29-3)25-27(22)21-12-7-6-11-19(21)24/h6-12,15-16H,4-5,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.574 kcal/mol

Physical Properties
Molecular Weight: 411.933 g/mol	logS: -5.96966	SlogP: 5.4635	Reactive groups: 0

Topological Properties
Globularity: 0.0480588	Sterimol/B1: 2.20716	Sterimol/B2: 3.45892	Sterimol/B3: 3.77894
Sterimol/B4: 11.6916	Sterimol/L: 18.0842

Surface and Volume Properties
Accessible surface: 682.614	Positive charged surface: 423.542	Negative charged surface: 259.073	Volume: 400
Hydrophobic surface: 600.551	Hydrophilic surface: 82.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.