MMsINC Database Search


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MMsINC code: MMs01144674

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CNCC2CC2)c1C

InChI:

InChI=1/C16H20ClN3O2/c1-11-13(17)3-2-4-14(11)20-10-19(9-16(20)22)15(21)8-18-7-12-5-6-12/h2-4,12,18H,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9295 kcal/mol

Physical Properties
Molecular Weight: 321.808 g/mol	logS: -2.69231	SlogP: 1.78072	Reactive groups: 0

Topological Properties
Globularity: 0.0455923	Sterimol/B1: 2.21569	Sterimol/B2: 3.61971	Sterimol/B3: 4.20772
Sterimol/B4: 6.1631	Sterimol/L: 18.717

Surface and Volume Properties
Accessible surface: 581.057	Positive charged surface: 343.981	Negative charged surface: 237.076	Volume: 306.125
Hydrophobic surface: 435.259	Hydrophilic surface: 145.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.