MMsINC Database Search


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

MMsINC code: MMs03065067

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1cc(C2NCCc3c2[nH]c2c3cccc2)c(OC)c(c1)C

InChI:

InChI=1/C19H19ClN2O/c1-11-9-12(20)10-15(19(11)23-2)17-18-14(7-8-21-17)13-5-3-4-6-16(13)22-18/h3-6,9-10,17,21-22H,7-8H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2516 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.46511	SlogP: 4.46889	Reactive groups: 0

Topological Properties
Globularity: 0.112287	Sterimol/B1: 3.78102	Sterimol/B2: 4.15297	Sterimol/B3: 5.06285
Sterimol/B4: 6.05338	Sterimol/L: 15.0884

Surface and Volume Properties
Accessible surface: 556.58	Positive charged surface: 345.023	Negative charged surface: 206.12	Volume: 312
Hydrophobic surface: 516.104	Hydrophilic surface: 40.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03065068
PUBCHEM-ZINC03738032