MMsINC Database Search


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MMsINC code: MMs03310474

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1cc(-c2nc3c(cccc3)c(N3CCOCC3)c2)c(N2CCOCC2)cc1

InChI:

InChI=1/C23H24ClN3O2/c24-17-5-6-22(26-7-11-28-12-8-26)19(15-17)21-16-23(27-9-13-29-14-10-27)18-3-1-2-4-20(18)25-21/h1-6,15-16H,7-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=239.5 kcal/mol

Physical Properties
Molecular Weight: 409.917 g/mol	logS: -5.54067	SlogP: 4.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0889215	Sterimol/B1: 2.6397	Sterimol/B2: 3.55195	Sterimol/B3: 3.61538
Sterimol/B4: 11.7077	Sterimol/L: 14.3883

Surface and Volume Properties
Accessible surface: 636.024	Positive charged surface: 422.884	Negative charged surface: 204.835	Volume: 387.25
Hydrophobic surface: 576.21	Hydrophilic surface: 59.814

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.