MMsINC Database Search


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MMsINC code: MMs00752099

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₂

SMILES:

Clc1cc(\N=C\c2c3c(cc(C(=O)Nc4ccccc4)c2O)cccc3)ccc1

InChI:

InChI=1/C24H17ClN2O2/c25-17-8-6-11-19(14-17)26-15-22-20-12-5-4-7-16(20)13-21(23(22)28)24(29)27-18-9-2-1-3-10-18/h1-15,28H,(H,27,29)/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.145 kcal/mol

Physical Properties
Molecular Weight: 400.865 g/mol	logS: -7.52983	SlogP: 6.2017	Reactive groups: 0

Topological Properties
Globularity: 0.0237422	Sterimol/B1: 3.11495	Sterimol/B2: 3.24305	Sterimol/B3: 3.7193
Sterimol/B4: 9.86492	Sterimol/L: 18.9135

Surface and Volume Properties
Accessible surface: 668.394	Positive charged surface: 334.702	Negative charged surface: 325.322	Volume: 372.75
Hydrophobic surface: 596.667	Hydrophilic surface: 71.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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.