MMsINC Database Search


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MMsINC code: MMs00978823

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H17ClN2O/c19-14-8-4-9-15(12-14)21-17(13-6-2-1-3-7-13)20-11-5-10-16(20)18(21)22/h1-4,6-9,12,16-17H,5,10-11H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9338 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.46301	SlogP: 3.9453	Reactive groups: 0

Topological Properties
Globularity: 0.19011	Sterimol/B1: 2.5622	Sterimol/B2: 3.17692	Sterimol/B3: 4.61205
Sterimol/B4: 8.73934	Sterimol/L: 12.8378

Surface and Volume Properties
Accessible surface: 500.771	Positive charged surface: 285.145	Negative charged surface: 215.627	Volume: 291.625
Hydrophobic surface: 465.081	Hydrophilic surface: 35.69

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

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.