MMsINC Database Search


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

MMsINC code: MMs03960035

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1n(c2c(cc(cc2)C)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7697 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.90542	SlogP: 4.47179	Reactive groups: 0

Topological Properties
Globularity: 0.031765	Sterimol/B1: 2.40656	Sterimol/B2: 3.6597	Sterimol/B3: 3.66926
Sterimol/B4: 6.96836	Sterimol/L: 20.2157

Surface and Volume Properties
Accessible surface: 604.104	Positive charged surface: 337.971	Negative charged surface: 261.37	Volume: 321.5
Hydrophobic surface: 559.472	Hydrophilic surface: 44.632

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