MMsINC Database Search


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MMsINC code: MMs01458713

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₃

SMILES:

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

InChI:

InChI=1/C18H24ClN3O3/c1-4-14(5-2)20-15(23)11-22-16(24)18(6-3,21-17(22)25)12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3,(H,20,23)(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8782 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -4.29619	SlogP: 3.1134	Reactive groups: 0

Topological Properties
Globularity: 0.0934404	Sterimol/B1: 2.47411	Sterimol/B2: 3.42826	Sterimol/B3: 4.59339
Sterimol/B4: 6.44088	Sterimol/L: 17.7164

Surface and Volume Properties
Accessible surface: 609	Positive charged surface: 353.794	Negative charged surface: 255.206	Volume: 343.125
Hydrophobic surface: 451.804	Hydrophilic surface: 157.196

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.