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MMsINC code: MMs03155836

Type: Neutral
Formula: C₁₉H₂₃ClN₄O₃

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NNC(=O)CCC(=O)N1CCCCC1

InChI:

InChI=1/C19H23ClN4O3/c1-23-15-6-5-14(20)11-13(15)12-16(23)19(27)22-21-17(25)7-8-18(26)24-9-3-2-4-10-24/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,25)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4327 kcal/mol

Physical Properties
Molecular Weight: 390.871 g/mol	logS: -3.47119	SlogP: 2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.011294	Sterimol/B1: 2.02523	Sterimol/B2: 3.08829	Sterimol/B3: 3.25785
Sterimol/B4: 8.35405	Sterimol/L: 21.2477

Surface and Volume Properties
Accessible surface: 671.707	Positive charged surface: 420.258	Negative charged surface: 246.313	Volume: 362.25
Hydrophobic surface: 538.703	Hydrophilic surface: 133.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.