MMsINC Database Search


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MMsINC code: MMs00372006

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(OC)cc2)cccc1

InChI:

InChI=1/C23H19ClN2O2/c1-27-18-12-8-16(9-13-18)23-26-21(19-4-2-3-5-22(19)28-23)14-20(25-26)15-6-10-17(24)11-7-15/h2-13,21,23H,14H2,1H3/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.258 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -5.98861	SlogP: 5.7819	Reactive groups: 0

Topological Properties
Globularity: 0.0880237	Sterimol/B1: 2.51913	Sterimol/B2: 4.61576	Sterimol/B3: 4.86478
Sterimol/B4: 10.1116	Sterimol/L: 15.7863

Surface and Volume Properties
Accessible surface: 640.311	Positive charged surface: 364.108	Negative charged surface: 276.203	Volume: 364.125
Hydrophobic surface: 611.786	Hydrophilic surface: 28.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.