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MMsINC code: MMs00707105

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(N2C(=O)C(N3CCC(CC3)C(=O)N)CC2=O)cc(Cl)c1

InChI:

InChI=1/C16H17Cl2N3O3/c17-10-5-11(18)7-12(6-10)21-14(22)8-13(16(21)24)20-3-1-9(2-4-20)15(19)23/h5-7,9,13H,1-4,8H2,(H2,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5945 kcal/mol

Physical Properties
Molecular Weight: 370.236 g/mol	logS: -3.85294	SlogP: 1.8226	Reactive groups: 0

Topological Properties
Globularity: 0.130252	Sterimol/B1: 3.49298	Sterimol/B2: 4.16232	Sterimol/B3: 5.15569
Sterimol/B4: 6.18358	Sterimol/L: 15.7507

Surface and Volume Properties
Accessible surface: 564.919	Positive charged surface: 281.803	Negative charged surface: 283.116	Volume: 313.75
Hydrophobic surface: 401.441	Hydrophilic surface: 163.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00707106
CHEMBRIDGE-ZINC02319227