MMsINC Database Search


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MMsINC code: MMs01454473

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NCCC(C)C)C1=O)C

InChI:

InChI=1/C17H22ClN3O3/c1-11(2)8-9-19-14(22)10-21-15(23)17(3,20-16(21)24)12-4-6-13(18)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2729 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.59588	SlogP: 2.5808	Reactive groups: 0

Topological Properties
Globularity: 0.0711965	Sterimol/B1: 2.7395	Sterimol/B2: 5.02831	Sterimol/B3: 5.66819
Sterimol/B4: 5.67099	Sterimol/L: 16.1325

Surface and Volume Properties
Accessible surface: 613.64	Positive charged surface: 363.908	Negative charged surface: 249.732	Volume: 325.875
Hydrophobic surface: 428.596	Hydrophilic surface: 185.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.