MMsINC Database Search


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

MMsINC code: MMs01177456

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)CC(C)C

InChI:

InChI=1/C18H22ClN3O2/c1-12(2)9-16(23)22-8-4-6-14(11-22)18-20-17(21-24-18)13-5-3-7-15(19)10-13/h3,5,7,10,12,14H,4,6,8-9,11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6378 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.68614	SlogP: 4.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0476462	Sterimol/B1: 2.69649	Sterimol/B2: 3.48581	Sterimol/B3: 3.81836
Sterimol/B4: 7.25407	Sterimol/L: 18.7589

Surface and Volume Properties
Accessible surface: 622.286	Positive charged surface: 372.077	Negative charged surface: 250.209	Volume: 328.625
Hydrophobic surface: 513.535	Hydrophilic surface: 108.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.