MMsINC Database Search


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

MMsINC code: MMs02085760

Type: Neutral
Formula: C₁₈H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H22ClN3O/c1-18(2,3)20-17(23)22-12-11-21-10-4-5-15(21)16(22)13-6-8-14(19)9-7-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9193 kcal/mol

Physical Properties
Molecular Weight: 331.847 g/mol	logS: -3.38905	SlogP: 4.4165	Reactive groups: 0

Topological Properties
Globularity: 0.225089	Sterimol/B1: 3.05054	Sterimol/B2: 5.31672	Sterimol/B3: 6.14731
Sterimol/B4: 6.30129	Sterimol/L: 12.1702

Surface and Volume Properties
Accessible surface: 568.905	Positive charged surface: 328.139	Negative charged surface: 240.766	Volume: 320.25
Hydrophobic surface: 479.065	Hydrophilic surface: 89.84

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