MMsINC Database Search


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MMsINC code: MMs00745533

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccccc2OC)cc1-c1oc2c(n1)cc(cc2)C(C)C

InChI:

InChI=1/C24H21ClN2O3/c1-14(2)15-8-11-22-20(12-15)27-24(30-22)18-13-16(9-10-19(18)25)26-23(28)17-6-4-5-7-21(17)29-3/h4-14H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.467 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.95957	SlogP: 6.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0286535	Sterimol/B1: 2.4539	Sterimol/B2: 4.16844	Sterimol/B3: 4.66785
Sterimol/B4: 8.32137	Sterimol/L: 19.9019

Surface and Volume Properties
Accessible surface: 711.244	Positive charged surface: 436.329	Negative charged surface: 274.915	Volume: 393.375
Hydrophobic surface: 606.002	Hydrophilic surface: 105.242

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.