MMsINC Database Search


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MMsINC code: MMs02819659

Type: Neutral
Formula: C₂₂H₁₇ClN₂O

SMILES:

Clc1ccc(NC(c2ccc3c(nccc3)c2O)c2ccccc2)cc1

InChI:

InChI=1/C22H17ClN2O/c23-17-9-11-18(12-10-17)25-20(15-5-2-1-3-6-15)19-13-8-16-7-4-14-24-21(16)22(19)26/h1-14,20,25-26H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.653 kcal/mol

Physical Properties
Molecular Weight: 360.844 g/mol	logS: -5.67802	SlogP: 5.8908	Reactive groups: 0

Topological Properties
Globularity: 0.173782	Sterimol/B1: 2.48682	Sterimol/B2: 3.43978	Sterimol/B3: 5.0089
Sterimol/B4: 8.52736	Sterimol/L: 17.2773

Surface and Volume Properties
Accessible surface: 599.643	Positive charged surface: 312.278	Negative charged surface: 281.943	Volume: 343
Hydrophobic surface: 547.61	Hydrophilic surface: 52.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.