MMsINC Database Search


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MMsINC code: MMs00347257

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(=O)CCC1CCCC1

InChI:

InChI=1/C17H20ClN3O2/c18-14-8-6-13(7-9-14)17-20-16(23-21-17)11-19-15(22)10-5-12-3-1-2-4-12/h6-9,12H,1-5,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6013 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -6.74734	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.0316685	Sterimol/B1: 2.21921	Sterimol/B2: 4.26183	Sterimol/B3: 4.31281
Sterimol/B4: 4.9019	Sterimol/L: 20.599

Surface and Volume Properties
Accessible surface: 611.348	Positive charged surface: 369.718	Negative charged surface: 241.629	Volume: 312.625
Hydrophobic surface: 507.701	Hydrophilic surface: 103.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.