MMsINC Database Search


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

MMsINC code: MMs01743711

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(-n2c3c(cc(OCC)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C19H18ClNO2/c1-4-23-16-9-10-18-17(11-16)19(13(3)22)12(2)21(18)15-7-5-14(20)6-8-15/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1069 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.13019	SlogP: 5.19362	Reactive groups: 0

Topological Properties
Globularity: 0.0693276	Sterimol/B1: 3.35884	Sterimol/B2: 3.71116	Sterimol/B3: 4.86913
Sterimol/B4: 7.76527	Sterimol/L: 15.9737

Surface and Volume Properties
Accessible surface: 585.653	Positive charged surface: 310.924	Negative charged surface: 270.278	Volume: 315.625
Hydrophobic surface: 516.576	Hydrophilic surface: 69.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.