MMsINC Database Search


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MMsINC code: MMs01519528

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)N2CCC(CC2)C)C1=O)C

InChI:

InChI=1/C18H22ClN3O3/c1-12-7-9-21(10-8-12)15(23)11-22-16(24)18(2,20-17(22)25)13-5-3-4-6-14(13)19/h3-6,12H,7-11H2,1-2H3,(H,20,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4694 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -4.19984	SlogP: 2.677	Reactive groups: 0

Topological Properties
Globularity: 0.0897355	Sterimol/B1: 3.04296	Sterimol/B2: 3.80964	Sterimol/B3: 4.17717
Sterimol/B4: 5.61519	Sterimol/L: 17.1048

Surface and Volume Properties
Accessible surface: 590.804	Positive charged surface: 368.722	Negative charged surface: 222.082	Volume: 331.75
Hydrophobic surface: 449.802	Hydrophilic surface: 141.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.