MMsINC Database Search


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

MMsINC code: MMs00851997

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)(C(=O)NC(CC)C)C

InChI:

InChI=1/C17H23ClN2O2/c1-4-12(2)19-16(22)17(3)10-9-15(21)20(17)11-13-7-5-6-8-14(13)18/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2449 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -3.74781	SlogP: 3.4022	Reactive groups: 0

Topological Properties
Globularity: 0.225855	Sterimol/B1: 2.5416	Sterimol/B2: 3.54647	Sterimol/B3: 4.92864
Sterimol/B4: 7.52816	Sterimol/L: 14.033

Surface and Volume Properties
Accessible surface: 538.375	Positive charged surface: 319.693	Negative charged surface: 218.682	Volume: 310.875
Hydrophobic surface: 435.127	Hydrophilic surface: 103.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.