MMsINC Database Search


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MMsINC code: MMs00477061

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3O/c23-17-11-5-4-10-16(17)22(27)26-20(14-15-8-2-1-3-9-15)21-24-18-12-6-7-13-19(18)25-21/h1-13,20H,14H2,(H,24,25)(H,26,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6096 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -6.11409	SlogP: 5.02557	Reactive groups: 0

Topological Properties
Globularity: 0.0462381	Sterimol/B1: 2.98812	Sterimol/B2: 3.06652	Sterimol/B3: 4.15164
Sterimol/B4: 9.42789	Sterimol/L: 15.9415

Surface and Volume Properties
Accessible surface: 605.162	Positive charged surface: 327.731	Negative charged surface: 277.432	Volume: 353
Hydrophobic surface: 560.434	Hydrophilic surface: 44.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.