MMsINC Database Search


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MMsINC code: MMs02871494

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₂

SMILES:

Clc1ccc(\N=C\c2c3c(cc(C(=O)Nc4ccccc4)c2O)cccc3)cc1

InChI:

InChI=1/C24H17ClN2O2/c25-17-10-12-18(13-11-17)26-15-22-20-9-5-4-6-16(20)14-21(23(22)28)24(29)27-19-7-2-1-3-8-19/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)=128.453 kcal/mol

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

Topological Properties
Globularity: 0.0223649	Sterimol/B1: 2.90883	Sterimol/B2: 3.05832	Sterimol/B3: 3.12504
Sterimol/B4: 9.93418	Sterimol/L: 19.5329

Surface and Volume Properties
Accessible surface: 668.159	Positive charged surface: 334.252	Negative charged surface: 325.537	Volume: 374.25
Hydrophobic surface: 596.431	Hydrophilic surface: 71.728

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.