MMsINC Database Search


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

MMsINC code: MMs01739409

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1nc(c2c(CC(OC2)(C)C)c1C#N)Cc1ccccc1

InChI:

InChI=1/C18H17ClN2O/c1-18(2)9-13-14(10-20)17(19)21-16(15(13)11-22-18)8-12-6-4-3-5-7-12/h3-7H,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7838 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.43356	SlogP: 4.31512	Reactive groups: 0

Topological Properties
Globularity: 0.150528	Sterimol/B1: 2.52977	Sterimol/B2: 2.86161	Sterimol/B3: 4.90875
Sterimol/B4: 8.46119	Sterimol/L: 12.9158

Surface and Volume Properties
Accessible surface: 526.604	Positive charged surface: 280.867	Negative charged surface: 245.737	Volume: 298.625
Hydrophobic surface: 396.079	Hydrophilic surface: 130.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.