MMsINC Database Search


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MMsINC code: MMs01028742

Type: Neutral
Formula: C₂₃H₂₂ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CCC(CC1)C

InChI:

InChI=1/C23H22ClN3O/c1-15-9-11-27(12-10-15)23-25-21(16-5-4-6-17(24)13-16)19-14-28-20-8-3-2-7-18(20)22(19)26-23/h2-8,13,15H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9192 kcal/mol

Physical Properties
Molecular Weight: 391.902 g/mol	logS: -7.78369	SlogP: 5.8591	Reactive groups: 0

Topological Properties
Globularity: 0.0475802	Sterimol/B1: 3.22873	Sterimol/B2: 3.81067	Sterimol/B3: 6.8807
Sterimol/B4: 8.38255	Sterimol/L: 15.2482

Surface and Volume Properties
Accessible surface: 645.902	Positive charged surface: 392.068	Negative charged surface: 247.419	Volume: 371.375
Hydrophobic surface: 569.812	Hydrophilic surface: 76.09

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: 0

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Ions/Tautomers related molecules: no related molecules available.