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MMsINC code: MMs00344004

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCNC(=O)C1CCCCC1

InChI:

InChI=1/C17H20ClN3O2/c18-14-9-5-4-8-13(14)16-20-15(23-21-16)10-11-19-17(22)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0729 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.98014	SlogP: 3.62897	Reactive groups: 0

Topological Properties
Globularity: 0.0397758	Sterimol/B1: 2.56217	Sterimol/B2: 3.29843	Sterimol/B3: 3.5711
Sterimol/B4: 6.54414	Sterimol/L: 19.2574

Surface and Volume Properties
Accessible surface: 598.789	Positive charged surface: 373.28	Negative charged surface: 225.509	Volume: 310.125
Hydrophobic surface: 522.601	Hydrophilic surface: 76.188

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.