MMsINC Database Search


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

MMsINC code: MMs00244750

Type: Neutral
Formula: C₁₆H₂₃ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(C)(C)C)c(cc1)C

InChI:

InChI=1/C16H23ClN2O/c1-12-5-6-13(17)11-14(12)18-7-9-19(10-8-18)15(20)16(2,3)4/h5-6,11H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.91 kcal/mol

Physical Properties
Molecular Weight: 294.826 g/mol	logS: -3.03514	SlogP: 3.34312	Reactive groups: 0

Topological Properties
Globularity: 0.117494	Sterimol/B1: 2.0143	Sterimol/B2: 3.04652	Sterimol/B3: 4.61721
Sterimol/B4: 7.97087	Sterimol/L: 14.8376

Surface and Volume Properties
Accessible surface: 524.129	Positive charged surface: 321.508	Negative charged surface: 202.62	Volume: 293.375
Hydrophobic surface: 442.495	Hydrophilic surface: 81.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.