MMsINC Database Search


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MMsINC code: MMs01392146

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1ccccc1Cn1c(C)c(cc1C)C(=O)COc1ccccc1C(=O)N

InChI:

InChI=1/C22H21ClN2O3/c1-14-11-18(15(2)25(14)12-16-7-3-5-9-19(16)23)20(26)13-28-21-10-6-4-8-17(21)22(24)27/h3-11H,12-13H2,1-2H3,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.751 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -5.25283	SlogP: 4.43364	Reactive groups: 0

Topological Properties
Globularity: 0.0622908	Sterimol/B1: 2.14441	Sterimol/B2: 2.75964	Sterimol/B3: 5.45705
Sterimol/B4: 7.85494	Sterimol/L: 17.3063

Surface and Volume Properties
Accessible surface: 643.769	Positive charged surface: 358.529	Negative charged surface: 285.241	Volume: 371.375
Hydrophobic surface: 500.23	Hydrophilic surface: 143.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.