MMsINC Database Search


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MMsINC code: MMs01137970

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

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

InChI:

InChI=1/C23H25ClN2O/c1-15(2)14-25-23(27)20-13-22(18-9-11-19(24)12-10-18)26(17(20)4)21-8-6-5-7-16(21)3/h5-13,15H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.139 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.02618	SlogP: 5.80034	Reactive groups: 0

Topological Properties
Globularity: 0.0756714	Sterimol/B1: 2.25313	Sterimol/B2: 3.93139	Sterimol/B3: 6.1275
Sterimol/B4: 8.57227	Sterimol/L: 17.071

Surface and Volume Properties
Accessible surface: 653.407	Positive charged surface: 368.494	Negative charged surface: 284.913	Volume: 382.5
Hydrophobic surface: 576.034	Hydrophilic surface: 77.373

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.