MMsINC Database Search


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MMsINC code: MMs01060143

Type: Neutral
Formula: C₂₆H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCc2ccc(cc2)C)c(C)c1C

InChI:

InChI=1/C26H25ClN2O/c1-17-4-6-20(7-5-17)15-28-26(30)22-10-13-25-24(14-22)18(2)19(3)29(25)16-21-8-11-23(27)12-9-21/h4-14H,15-16H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2964 kcal/mol

Physical Properties
Molecular Weight: 416.952 g/mol	logS: -6.93279	SlogP: 6.73106	Reactive groups: 0

Topological Properties
Globularity: 0.0516318	Sterimol/B1: 3.19967	Sterimol/B2: 5.02762	Sterimol/B3: 5.09169
Sterimol/B4: 7.92786	Sterimol/L: 19.0234

Surface and Volume Properties
Accessible surface: 733.43	Positive charged surface: 386.617	Negative charged surface: 341.482	Volume: 415
Hydrophobic surface: 669.432	Hydrophilic surface: 63.998

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.