MMsINC Database Search


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MMsINC code: MMs01148161

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCC(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C23H25ClN2O/c1-16(2)13-14-25-23(27)19-15-22(18-9-5-4-6-10-18)26(17(19)3)21-12-8-7-11-20(21)24/h4-12,15-16H,13-14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.175 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.69438	SlogP: 5.88202	Reactive groups: 0

Topological Properties
Globularity: 0.0408488	Sterimol/B1: 1.969	Sterimol/B2: 3.50433	Sterimol/B3: 4.85609
Sterimol/B4: 9.61883	Sterimol/L: 18.307

Surface and Volume Properties
Accessible surface: 660.811	Positive charged surface: 386.341	Negative charged surface: 274.469	Volume: 381.5
Hydrophobic surface: 579.743	Hydrophilic surface: 81.068

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.