MMsINC Database Search


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

MMsINC code: MMs01734366

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1ccccc1C(=O)N1CCCC1(C#N)c1ccccc1

InChI:

InChI=1/C18H15ClN2O/c19-16-10-5-4-9-15(16)17(22)21-12-6-11-18(21,13-20)14-7-2-1-3-8-14/h1-5,7-10H,6,11-12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.624 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -4.85696	SlogP: 4.30658	Reactive groups: 0

Topological Properties
Globularity: 0.330471	Sterimol/B1: 2.48377	Sterimol/B2: 3.37254	Sterimol/B3: 5.61735
Sterimol/B4: 8.33814	Sterimol/L: 11.711

Surface and Volume Properties
Accessible surface: 494.988	Positive charged surface: 262.03	Negative charged surface: 232.958	Volume: 289.5
Hydrophobic surface: 437.658	Hydrophilic surface: 57.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.