MMsINC Database Search


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MMsINC code: MMs01060139

Type: Neutral
Formula: C₂₆H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)Nc2cccc(C)c2C)c(C)c1C

InChI:

InChI=1/C26H25ClN2O/c1-16-6-5-7-24(17(16)2)28-26(30)21-10-13-25-23(14-21)18(3)19(4)29(25)15-20-8-11-22(27)12-9-20/h5-14H,15H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.111 kcal/mol

Physical Properties
Molecular Weight: 416.952 g/mol	logS: -7.14922	SlogP: 7.09538	Reactive groups: 0

Topological Properties
Globularity: 0.0607465	Sterimol/B1: 3.16596	Sterimol/B2: 4.8748	Sterimol/B3: 5.63443
Sterimol/B4: 7.1277	Sterimol/L: 18.9453

Surface and Volume Properties
Accessible surface: 697.59	Positive charged surface: 362.293	Negative charged surface: 329.899	Volume: 412.25
Hydrophobic surface: 654.089	Hydrophilic surface: 43.501

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.