MMsINC Database Search


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

MMsINC code: MMs00851956

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCC1)C

InChI:

InChI=1/C18H23ClN2O2/c1-18(17(23)20-14-7-3-4-8-14)11-10-16(22)21(18)12-13-6-2-5-9-15(13)19/h2,5-6,9,14H,3-4,7-8,10-12H2,1H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.272 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.84754	SlogP: 3.5463	Reactive groups: 0

Topological Properties
Globularity: 0.186075	Sterimol/B1: 2.54212	Sterimol/B2: 4.13956	Sterimol/B3: 5.40649
Sterimol/B4: 5.99298	Sterimol/L: 14.6712

Surface and Volume Properties
Accessible surface: 543.801	Positive charged surface: 336.339	Negative charged surface: 207.462	Volume: 318.375
Hydrophobic surface: 482.35	Hydrophilic surface: 61.451

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.