MMsINC Database Search


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MMsINC code: MMs03676922

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C24H17ClN2O3/c25-19-7-3-1-6-17(19)21-14-18(16-5-2-4-8-20(16)27-21)24(28)26-15-9-10-22-23(13-15)30-12-11-29-22/h1-10,13-14H,11-12H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.122 kcal/mol

Physical Properties
Molecular Weight: 416.864 g/mol	logS: -7.32248	SlogP: 5.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0314493	Sterimol/B1: 2.63969	Sterimol/B2: 3.38602	Sterimol/B3: 3.80036
Sterimol/B4: 10.0949	Sterimol/L: 18.3062

Surface and Volume Properties
Accessible surface: 663.549	Positive charged surface: 372.552	Negative charged surface: 281.502	Volume: 374
Hydrophobic surface: 603.408	Hydrophilic surface: 60.141

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: 0

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Ions/Tautomers related molecules: no related molecules available.