MMsINC Database Search


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MMsINC code: MMs01074626

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCCCC1CC

InChI:

InChI=1/C18H21ClN2O2/c1-3-13-8-6-7-11-21(13)18(22)16-12(2)23-20-17(16)14-9-4-5-10-15(14)19/h4-5,9-10,13H,3,6-8,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9039 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -4.79736	SlogP: 4.70812	Reactive groups: 0

Topological Properties
Globularity: 0.400232	Sterimol/B1: 2.54916	Sterimol/B2: 4.20507	Sterimol/B3: 6.4705
Sterimol/B4: 7.89668	Sterimol/L: 12.2196

Surface and Volume Properties
Accessible surface: 534.083	Positive charged surface: 311.544	Negative charged surface: 222.539	Volume: 317.375
Hydrophobic surface: 480.103	Hydrophilic surface: 53.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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.