MMsINC Database Search


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MMsINC code: MMs01563372

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C17H18ClN3O/c18-16-9-4-13(12-19-16)17(22)20-14-5-7-15(8-6-14)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.805 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.82384	SlogP: 3.9776	Reactive groups: 0

Topological Properties
Globularity: 0.0266389	Sterimol/B1: 2.70187	Sterimol/B2: 3.1203	Sterimol/B3: 3.24879
Sterimol/B4: 4.86613	Sterimol/L: 19.5012

Surface and Volume Properties
Accessible surface: 559.664	Positive charged surface: 336.012	Negative charged surface: 223.652	Volume: 296.5
Hydrophobic surface: 487.843	Hydrophilic surface: 71.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.