MMsINC Database Search


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MMsINC code: MMs00948683

Type: Neutral
Formula: C₂₅H₂₄ClN₃O₃

SMILES:

Clc1ccccc1OCCn1c2c(nc1CNc1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C25H24ClN3O3/c1-2-31-25(30)18-11-13-19(14-12-18)27-17-24-28-21-8-4-5-9-22(21)29(24)15-16-32-23-10-6-3-7-20(23)26/h3-14,27H,2,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.004 kcal/mol

Physical Properties
Molecular Weight: 449.938 g/mol	logS: -6.38272	SlogP: 6.0903	Reactive groups: 0

Topological Properties
Globularity: 0.078259	Sterimol/B1: 3.90149	Sterimol/B2: 5.2807	Sterimol/B3: 5.31293
Sterimol/B4: 9.04051	Sterimol/L: 20.1061

Surface and Volume Properties
Accessible surface: 771.126	Positive charged surface: 440.728	Negative charged surface: 330.398	Volume: 428.375
Hydrophobic surface: 668.499	Hydrophilic surface: 102.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.