MMsINC Database Search


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MMsINC code: MMs00328704

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)N1CCCCC1

InChI:

InChI=1/C16H18ClN3O2/c17-13-6-4-12(5-7-13)16-18-14(22-19-16)8-9-15(21)20-10-2-1-3-11-20/h4-7H,1-3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4471 kcal/mol

Physical Properties
Molecular Weight: 319.792 g/mol	logS: -4.6557	SlogP: 3.33507	Reactive groups: 0

Topological Properties
Globularity: 0.0517517	Sterimol/B1: 2.65207	Sterimol/B2: 4.03811	Sterimol/B3: 4.21099
Sterimol/B4: 4.64366	Sterimol/L: 18.4041

Surface and Volume Properties
Accessible surface: 570.728	Positive charged surface: 344.118	Negative charged surface: 226.61	Volume: 293.625
Hydrophobic surface: 493.902	Hydrophilic surface: 76.826

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