MMsINC Database Search


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MMsINC code: MMs03452632

Type: Neutral
Formula: C₂₁H₂₄ClFN₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)N2CCN(CC2)c2ccccc2F)cc1

InChI:

InChI=1/C21H24ClFN2O2/c1-16-15-17(22)8-9-20(16)27-14-4-7-21(26)25-12-10-24(11-13-25)19-6-3-2-5-18(19)23/h2-3,5-6,8-9,15H,4,7,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.722 kcal/mol

Physical Properties
Molecular Weight: 390.886 g/mol	logS: -4.64586	SlogP: 4.29532	Reactive groups: 0

Topological Properties
Globularity: 0.0422117	Sterimol/B1: 2.85587	Sterimol/B2: 3.40978	Sterimol/B3: 4.89793
Sterimol/B4: 6.57544	Sterimol/L: 21.2553

Surface and Volume Properties
Accessible surface: 681.142	Positive charged surface: 416.858	Negative charged surface: 264.284	Volume: 369.25
Hydrophobic surface: 640.532	Hydrophilic surface: 40.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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.