MMsINC Database Search


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MMsINC code: MMs03906758

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1n(CCc2cc(OC)ccc2)c(C)c(c1)C(=O)N

InChI:

InChI=1/C21H21ClN2O2/c1-14-18(21(23)25)13-20(17-8-3-4-9-19(17)22)24(14)11-10-15-6-5-7-16(12-15)26-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7042 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.29684	SlogP: 4.73349	Reactive groups: 0

Topological Properties
Globularity: 0.0543313	Sterimol/B1: 2.07659	Sterimol/B2: 3.00796	Sterimol/B3: 4.68979
Sterimol/B4: 9.9669	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 612.716	Positive charged surface: 358.122	Negative charged surface: 254.594	Volume: 355.875
Hydrophobic surface: 498.199	Hydrophilic surface: 114.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.