MMsINC Database Search


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MMsINC code: MMs03446528

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)NN=C2CCCCC2)C)cc1

InChI:

InChI=1/C16H21ClN2O2/c1-11-10-13(17)8-9-15(11)21-12(2)16(20)19-18-14-6-4-3-5-7-14/h8-10,12H,3-7H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4683 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -4.19928	SlogP: 3.85202	Reactive groups: 0

Topological Properties
Globularity: 0.038738	Sterimol/B1: 1.99844	Sterimol/B2: 3.58833	Sterimol/B3: 3.59734
Sterimol/B4: 6.71721	Sterimol/L: 17.9286

Surface and Volume Properties
Accessible surface: 576.081	Positive charged surface: 340.323	Negative charged surface: 235.758	Volume: 296.625
Hydrophobic surface: 496.595	Hydrophilic surface: 79.486

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.