MMsINC Database Search


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MMsINC code: MMs00324202

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C1Oc2c(C3N1N=C(C3)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C23H19ClN2O2/c1-27-16-12-10-15(11-13-16)20-14-21-18-7-3-5-9-22(18)28-23(26(21)25-20)17-6-2-4-8-19(17)24/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)=127.455 kcal/mol

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

Topological Properties
Globularity: 0.07201	Sterimol/B1: 3.00873	Sterimol/B2: 4.22492	Sterimol/B3: 6.13977
Sterimol/B4: 6.20872	Sterimol/L: 17.4366

Surface and Volume Properties
Accessible surface: 629.565	Positive charged surface: 368.458	Negative charged surface: 261.107	Volume: 364.75
Hydrophobic surface: 593.082	Hydrophilic surface: 36.483

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.