MMsINC Database Search


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MMsINC code: MMs00616416

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H21ClN2O2/c1-11-7-6-8-12(2)21(11)18(22)16-13(3)23-20-17(16)14-9-4-5-10-15(14)19/h4-5,9-12H,6-8H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6112 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -4.9228	SlogP: 4.70652	Reactive groups: 0

Topological Properties
Globularity: 0.342234	Sterimol/B1: 2.54904	Sterimol/B2: 3.83084	Sterimol/B3: 4.9613
Sterimol/B4: 7.49934	Sterimol/L: 12.317

Surface and Volume Properties
Accessible surface: 518.599	Positive charged surface: 284.941	Negative charged surface: 233.658	Volume: 314.375
Hydrophobic surface: 456.764	Hydrophilic surface: 61.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.