MMsINC Database Search


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MMsINC code: MMs01122959

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)CC

InChI:

InChI=1/C16H18ClN3O2/c1-2-14(21)20-10-4-3-5-13(20)16-18-15(19-22-16)11-6-8-12(17)9-7-11/h6-9,13H,2-5,10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.579 kcal/mol

Physical Properties
Molecular Weight: 319.792 g/mol	logS: -4.92144	SlogP: 3.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0845563	Sterimol/B1: 2.40222	Sterimol/B2: 3.52144	Sterimol/B3: 4.02761
Sterimol/B4: 8.33973	Sterimol/L: 16.7642

Surface and Volume Properties
Accessible surface: 556.858	Positive charged surface: 333.187	Negative charged surface: 223.672	Volume: 293.375
Hydrophobic surface: 484.662	Hydrophilic surface: 72.196

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

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Ions/Tautomers related molecules: no related molecules available.