MMsINC Database Search


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MMsINC code: MMs00686539

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C24H17ClN2O3/c1-30-24(29)16-8-12-18(13-9-16)26-23(28)20-14-22(15-6-10-17(25)11-7-15)27-21-5-3-2-4-19(20)21/h2-14H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.969 kcal/mol

Physical Properties
Molecular Weight: 416.864 g/mol	logS: -7.45461	SlogP: 5.5941	Reactive groups: 0

Topological Properties
Globularity: 0.0148412	Sterimol/B1: 2.12997	Sterimol/B2: 3.69714	Sterimol/B3: 6.78965
Sterimol/B4: 7.29556	Sterimol/L: 19.5883

Surface and Volume Properties
Accessible surface: 689.814	Positive charged surface: 358.038	Negative charged surface: 321.178	Volume: 380
Hydrophobic surface: 602.501	Hydrophilic surface: 87.313

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.