MMsINC Database Search


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MMsINC code: MMs00799101

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1N1CCN(CC1)C(=O)CC

InChI:

InChI=1/C18H20ClN3O3/c1-2-17(23)22-9-7-21(8-10-22)15-6-5-13(12-14(15)19)20-18(24)16-4-3-11-25-16/h3-6,11-12H,2,7-10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.665 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -4.19269	SlogP: 3.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0448218	Sterimol/B1: 2.45073	Sterimol/B2: 2.81557	Sterimol/B3: 4.77857
Sterimol/B4: 6.07255	Sterimol/L: 20.5161

Surface and Volume Properties
Accessible surface: 618.522	Positive charged surface: 373.703	Negative charged surface: 244.82	Volume: 329.5
Hydrophobic surface: 502.137	Hydrophilic surface: 116.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.