MMsINC Database Search


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MMsINC code: MMs01132695

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC(C)C)-c1ccccc1

InChI:

InChI=1/C22H23ClN2O/c1-15(2)14-24-22(26)20-13-21(17-9-11-18(23)12-10-17)25(16(20)3)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6667 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -5.86571	SlogP: 5.49192	Reactive groups: 0

Topological Properties
Globularity: 0.0438597	Sterimol/B1: 1.969	Sterimol/B2: 3.45599	Sterimol/B3: 3.46865
Sterimol/B4: 10.4463	Sterimol/L: 17.0142

Surface and Volume Properties
Accessible surface: 644.492	Positive charged surface: 358.037	Negative charged surface: 286.455	Volume: 366
Hydrophobic surface: 563.627	Hydrophilic surface: 80.865

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.