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MMsINC code: MMs01152682

Type: Neutral
Formula: C₂₆H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H23ClN2O/c1-19-24(26(30)28-17-16-20-8-4-2-5-9-20)18-25(21-12-14-22(27)15-13-21)29(19)23-10-6-3-7-11-23/h2-15,18H,16-17H2,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.234 kcal/mol

Physical Properties
Molecular Weight: 414.936 g/mol	logS: -6.96433	SlogP: 6.07859	Reactive groups: 0

Topological Properties
Globularity: 0.0401242	Sterimol/B1: 1.969	Sterimol/B2: 3.39343	Sterimol/B3: 3.87253
Sterimol/B4: 10.1559	Sterimol/L: 19.8837

Surface and Volume Properties
Accessible surface: 711.178	Positive charged surface: 376.665	Negative charged surface: 334.513	Volume: 409
Hydrophobic surface: 666.912	Hydrophilic surface: 44.266

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