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MMsINC code: MMs00427461

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C(NC(=O)C1CCCCC1)C

InChI:

InChI=1/C17H20ClN3O2/c1-11(19-16(22)13-5-3-2-4-6-13)17-20-15(21-23-17)12-7-9-14(18)10-8-12/h7-11,13H,2-6H2,1H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4365 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -6.24588	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.063747	Sterimol/B1: 2.16592	Sterimol/B2: 2.33449	Sterimol/B3: 5.46241
Sterimol/B4: 6.02239	Sterimol/L: 19.5796

Surface and Volume Properties
Accessible surface: 595.46	Positive charged surface: 345.895	Negative charged surface: 249.565	Volume: 312.25
Hydrophobic surface: 496.223	Hydrophilic surface: 99.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.