MMsINC Database Search


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MMsINC code: MMs01598384

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₄

SMILES:

Clc1ccccc1C(NC(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O)C

InChI:

InChI=1/C17H20ClN3O4/c1-10(2)8-20-15(23)16(24)21(17(20)25)9-14(22)19-11(3)12-6-4-5-7-13(12)18/h4-7,10-11H,8-9H2,1-3H3,(H,19,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4722 kcal/mol

Physical Properties
Molecular Weight: 365.817 g/mol	logS: -4.04853	SlogP: 2.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0623393	Sterimol/B1: 2.36345	Sterimol/B2: 4.44647	Sterimol/B3: 4.49061
Sterimol/B4: 6.59711	Sterimol/L: 17.7815

Surface and Volume Properties
Accessible surface: 610.524	Positive charged surface: 328.841	Negative charged surface: 281.683	Volume: 330.375
Hydrophobic surface: 409.725	Hydrophilic surface: 200.799

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: no related molecules available.