MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00616414

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.096 kcal/mol

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

Topological Properties
Globularity: 0.330425	Sterimol/B1: 2.46675	Sterimol/B2: 2.74576	Sterimol/B3: 5.6032
Sterimol/B4: 7.72459	Sterimol/L: 12.1396

Surface and Volume Properties
Accessible surface: 518.967	Positive charged surface: 295.751	Negative charged surface: 223.216	Volume: 309.75
Hydrophobic surface: 465.328	Hydrophilic surface: 53.639

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.