MMsINC Database Search


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

MMsINC code: MMs00118750

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N1N=C(CC1(O)c1ccccc1)CC

InChI:

InChI=1/C18H17ClN2O2/c1-2-14-12-18(23,13-8-4-3-5-9-13)21(20-14)17(22)15-10-6-7-11-16(15)19/h3-11,23H,2,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.55 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.55856	SlogP: 4.1087	Reactive groups: 0

Topological Properties
Globularity: 0.158268	Sterimol/B1: 2.44391	Sterimol/B2: 3.6174	Sterimol/B3: 4.82326
Sterimol/B4: 9.53811	Sterimol/L: 14.0195

Surface and Volume Properties
Accessible surface: 540.897	Positive charged surface: 294.905	Negative charged surface: 245.992	Volume: 306.5
Hydrophobic surface: 472.443	Hydrophilic surface: 68.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.