MMsINC Database Search


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MMsINC code: MMs03289500

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(O)(C)c1n(Cc2ccccc2)c(nc1)CC

InChI:

InChI=1/C20H21ClN2O/c1-3-19-22-13-18(23(19)14-15-7-5-4-6-8-15)20(2,24)16-9-11-17(21)12-10-16/h4-13,24H,3,14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6511 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.59841	SlogP: 4.98087	Reactive groups: 0

Topological Properties
Globularity: 0.160337	Sterimol/B1: 2.1351	Sterimol/B2: 3.87911	Sterimol/B3: 4.41182
Sterimol/B4: 9.13662	Sterimol/L: 16.1226

Surface and Volume Properties
Accessible surface: 564.581	Positive charged surface: 308.593	Negative charged surface: 255.987	Volume: 334.75
Hydrophobic surface: 490.912	Hydrophilic surface: 73.669

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.