MMsINC Database Search


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MMsINC code: MMs00667016

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)N(Cc2ccccc2)c2ncccc2)(C)C)cc1

InChI:

InChI=1/C22H21ClN2O2/c1-22(2,27-19-13-11-18(23)12-14-19)21(26)25(20-10-6-7-15-24-20)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=370.364 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -5.53543	SlogP: 5.3922	Reactive groups: 0

Topological Properties
Globularity: 0.225205	Sterimol/B1: 4.29269	Sterimol/B2: 4.71763	Sterimol/B3: 4.78587
Sterimol/B4: 7.5417	Sterimol/L: 14.3177

Surface and Volume Properties
Accessible surface: 596.029	Positive charged surface: 318.759	Negative charged surface: 277.27	Volume: 356
Hydrophobic surface: 538.486	Hydrophilic surface: 57.543

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

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Ions/Tautomers related molecules: no related molecules available.