MMsINC Database Search


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MMsINC code: MMs01132989

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC)-c1cc(ccc1)C

InChI:

InChI=1/C22H23ClN2O/c1-4-12-24-22(26)20-14-21(17-8-10-18(23)11-9-17)25(16(20)3)19-7-5-6-15(2)13-19/h5-11,13-14H,4,12H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0726 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -6.13786	SlogP: 5.55434	Reactive groups: 0

Topological Properties
Globularity: 0.0531173	Sterimol/B1: 3.65164	Sterimol/B2: 4.23896	Sterimol/B3: 5.16713
Sterimol/B4: 7.96129	Sterimol/L: 17.1248

Surface and Volume Properties
Accessible surface: 664.075	Positive charged surface: 376.444	Negative charged surface: 287.632	Volume: 365.75
Hydrophobic surface: 592.53	Hydrophilic surface: 71.545

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.