MMsINC Database Search


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MMsINC code: MMs01160649

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)(C)C)-c1ccccc1C

InChI:

InChI=1/C23H25ClN2O/c1-15-8-6-7-9-20(15)26-16(2)19(22(27)25-23(3,4)5)14-21(26)17-10-12-18(24)13-11-17/h6-14H,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.921 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.27706	SlogP: 5.94284	Reactive groups: 0

Topological Properties
Globularity: 0.0958987	Sterimol/B1: 2.21475	Sterimol/B2: 3.45406	Sterimol/B3: 6.21307
Sterimol/B4: 8.31197	Sterimol/L: 15.4714

Surface and Volume Properties
Accessible surface: 639.595	Positive charged surface: 356.363	Negative charged surface: 283.232	Volume: 382.25
Hydrophobic surface: 566.201	Hydrophilic surface: 73.394

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.