MMsINC Database Search


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MMsINC code: MMs01160221

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC1CC1)-c1ccccc1C

InChI:

InChI=1/C22H21ClN2O/c1-14-5-3-4-6-20(14)25-15(2)19(22(26)24-18-11-12-18)13-21(25)16-7-9-17(23)10-8-16/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.13 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -5.84781	SlogP: 5.30674	Reactive groups: 0

Topological Properties
Globularity: 0.0961469	Sterimol/B1: 2.21984	Sterimol/B2: 3.67644	Sterimol/B3: 6.17334
Sterimol/B4: 8.53075	Sterimol/L: 15.7515

Surface and Volume Properties
Accessible surface: 618.386	Positive charged surface: 331.334	Negative charged surface: 287.052	Volume: 359.375
Hydrophobic surface: 535.006	Hydrophilic surface: 83.38

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.