MMsINC Database Search


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

MMsINC code: MMs02124705

Type: Neutral
Formula: C₁₅H₂₀ClN₃O

SMILES:

Clc1ccccc1CC(n1ncnc1)C(O)C(C)(C)C

InChI:

InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-6-4-5-7-12(11)16/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.742 kcal/mol

Physical Properties
Molecular Weight: 293.798 g/mol	logS: -3.17103	SlogP: 3.21777	Reactive groups: 0

Topological Properties
Globularity: 0.175881	Sterimol/B1: 2.51236	Sterimol/B2: 3.59613	Sterimol/B3: 4.91463
Sterimol/B4: 6.50591	Sterimol/L: 13.4629

Surface and Volume Properties
Accessible surface: 485.286	Positive charged surface: 283.076	Negative charged surface: 202.21	Volume: 282.125
Hydrophobic surface: 366.34	Hydrophilic surface: 118.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.