MMsINC Database Search


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MMsINC code: MMs01838160

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1ccccc1C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)N(CC)CC

InChI:

InChI=1/C23H24ClN3O2/c1-4-27(5-2)23(29)20(25-22(28)18-11-6-8-12-19(18)24)14-16-15-26(3)21-13-9-7-10-17(16)21/h6-15H,4-5H2,1-3H3,(H,25,28)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.62 kcal/mol

Physical Properties
Molecular Weight: 409.917 g/mol	logS: -5.50948	SlogP: 4.8302	Reactive groups: 0

Topological Properties
Globularity: 0.144978	Sterimol/B1: 2.46418	Sterimol/B2: 5.42484	Sterimol/B3: 7.26675
Sterimol/B4: 8.86805	Sterimol/L: 14.7774

Surface and Volume Properties
Accessible surface: 670.943	Positive charged surface: 385.349	Negative charged surface: 279.977	Volume: 396.625
Hydrophobic surface: 587.724	Hydrophilic surface: 83.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.