MMsINC Database Search


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MMsINC code: MMs00328716

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C17H20ClN3O2/c18-14-9-5-4-8-13(14)17-20-16(23-21-17)11-10-15(22)19-12-6-2-1-3-7-12/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)=53.2261 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.47868	SlogP: 3.77147	Reactive groups: 0

Topological Properties
Globularity: 0.0335897	Sterimol/B1: 2.56036	Sterimol/B2: 3.26999	Sterimol/B3: 3.67028
Sterimol/B4: 6.53725	Sterimol/L: 19.425

Surface and Volume Properties
Accessible surface: 601.09	Positive charged surface: 373.967	Negative charged surface: 227.123	Volume: 312.75
Hydrophobic surface: 522.622	Hydrophilic surface: 78.468

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.