MMsINC Database Search


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MMsINC code: MMs00819814

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)CCC(=O)N1CCCC1

InChI:

InChI=1/C20H21ClN2O2/c21-18-6-2-1-5-17(18)20(25)22-16-10-7-15(8-11-16)9-12-19(24)23-13-3-4-14-23/h1-2,5-8,10-11H,3-4,9,12-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.948 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.62507	SlogP: 4.14727	Reactive groups: 0

Topological Properties
Globularity: 0.0373829	Sterimol/B1: 2.47259	Sterimol/B2: 3.48662	Sterimol/B3: 4.00231
Sterimol/B4: 6.16939	Sterimol/L: 20.8523

Surface and Volume Properties
Accessible surface: 632.418	Positive charged surface: 386.769	Negative charged surface: 245.649	Volume: 342.25
Hydrophobic surface: 571.346	Hydrophilic surface: 61.072

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.