MMsINC Database Search


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MMsINC code: MMs01325030

Type: Neutral
Formula: C₂₆H₂₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)c1ccc(OCCCCC)cc1

InChI:

InChI=1/C26H24ClNO2/c1-2-3-6-17-30-23-14-10-20(11-15-23)26(29)25-24(19-8-12-21(27)13-9-19)18-22-7-4-5-16-28(22)25/h4-5,7-16,18H,2-3,6,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5755 kcal/mol

Physical Properties
Molecular Weight: 417.936 g/mol	logS: -7.77202	SlogP: 7.106	Reactive groups: 0

Topological Properties
Globularity: 0.127458	Sterimol/B1: 2.65374	Sterimol/B2: 5.94603	Sterimol/B3: 6.75531
Sterimol/B4: 8.8902	Sterimol/L: 17.5954

Surface and Volume Properties
Accessible surface: 739.35	Positive charged surface: 406.199	Negative charged surface: 333.152	Volume: 412.25
Hydrophobic surface: 685.044	Hydrophilic surface: 54.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.