MMsINC Database Search


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MMsINC code: MMs01521000

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

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

InChI:

InChI=1/C16H20ClN3O3/c1-3-4-9-18-13(21)10-20-14(22)16(2,19-15(20)23)11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1994 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.08066	SlogP: 2.3348	Reactive groups: 0

Topological Properties
Globularity: 0.0496057	Sterimol/B1: 3.88253	Sterimol/B2: 3.97818	Sterimol/B3: 4.17991
Sterimol/B4: 4.23131	Sterimol/L: 20.0474

Surface and Volume Properties
Accessible surface: 591.682	Positive charged surface: 349.375	Negative charged surface: 242.306	Volume: 313.75
Hydrophobic surface: 422.019	Hydrophilic surface: 169.663

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.