MMsINC Database Search


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

MMsINC code: MMs02915674

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CCCCC)C

InChI:

InChI=1/C18H23ClN2O2/c1-4-5-6-9-12(2)20-18(22)16-13(3)23-21-17(16)14-10-7-8-11-15(14)19/h7-8,10-12H,4-6,9H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0907 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -6.02207	SlogP: 5.00202	Reactive groups: 0

Topological Properties
Globularity: 0.102054	Sterimol/B1: 3.91581	Sterimol/B2: 4.86009	Sterimol/B3: 5.11244
Sterimol/B4: 6.26312	Sterimol/L: 16.2081

Surface and Volume Properties
Accessible surface: 605.36	Positive charged surface: 350.458	Negative charged surface: 254.901	Volume: 330.25
Hydrophobic surface: 516.62	Hydrophilic surface: 88.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.