MMsINC Database Search


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MMsINC code: MMs00651116

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cccc3)-c2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C24H19ClN2O3/c1-29-22-11-10-15(12-23(22)30-2)21-14-19(18-8-3-4-9-20(18)27-21)24(28)26-17-7-5-6-16(25)13-17/h3-14H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.945 kcal/mol

Physical Properties
Molecular Weight: 418.88 g/mol	logS: -7.17364	SlogP: 5.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0151896	Sterimol/B1: 2.02153	Sterimol/B2: 2.89325	Sterimol/B3: 3.52392
Sterimol/B4: 11.7362	Sterimol/L: 18.3307

Surface and Volume Properties
Accessible surface: 696.527	Positive charged surface: 400.729	Negative charged surface: 284.533	Volume: 385
Hydrophobic surface: 631.882	Hydrophilic surface: 64.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.