MMsINC Database Search


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MMsINC code: MMs01132983

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O/c1-14(2)24-22(26)20-13-21(17-7-9-18(23)10-8-17)25(16(20)4)19-11-5-15(3)6-12-19/h5-14H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8748 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -6.2633	SlogP: 5.55274	Reactive groups: 0

Topological Properties
Globularity: 0.0534884	Sterimol/B1: 2.617	Sterimol/B2: 3.3861	Sterimol/B3: 3.60839
Sterimol/B4: 9.86678	Sterimol/L: 16.9529

Surface and Volume Properties
Accessible surface: 645.955	Positive charged surface: 358.882	Negative charged surface: 287.072	Volume: 366.375
Hydrophobic surface: 566.269	Hydrophilic surface: 79.686

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.