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MMsINC code: MMs00561988

Type: Neutral
Formula: C₁₆H₁₉ClN₄O₃

SMILES:

Clc1cc(N2C(=O)C(N3CCN(CC3)CC(=O)N)CC2=O)ccc1

InChI:

InChI=1/C16H19ClN4O3/c17-11-2-1-3-12(8-11)21-15(23)9-13(16(21)24)20-6-4-19(5-7-20)10-14(18)22/h1-3,8,13H,4-7,9-10H2,(H2,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.834 kcal/mol

Physical Properties
Molecular Weight: 350.806 g/mol	logS: -2.85652	SlogP: 0.0748	Reactive groups: 0

Topological Properties
Globularity: 0.11329	Sterimol/B1: 2.4496	Sterimol/B2: 3.87293	Sterimol/B3: 4.73357
Sterimol/B4: 7.22184	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 571.611	Positive charged surface: 344.132	Negative charged surface: 227.479	Volume: 309.5
Hydrophobic surface: 403.852	Hydrophilic surface: 167.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00561989
CHEMBLOCK-ZINC04615271