MMsINC Database Search


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MMsINC code: MMs00155929

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C21H21ClN2O2/c1-4-13(2)15-9-11-16(12-10-15)23-21(25)19-14(3)26-24-20(19)17-7-5-6-8-18(17)22/h5-13H,4H2,1-3H3,(H,23,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9163 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -7.46366	SlogP: 6.06922	Reactive groups: 0

Topological Properties
Globularity: 0.0751432	Sterimol/B1: 2.64559	Sterimol/B2: 4.75846	Sterimol/B3: 4.93148
Sterimol/B4: 7.60339	Sterimol/L: 16.3614

Surface and Volume Properties
Accessible surface: 640.099	Positive charged surface: 341.014	Negative charged surface: 299.086	Volume: 353.125
Hydrophobic surface: 553.346	Hydrophilic surface: 86.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.