MMsINC Database Search


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MMsINC code: MMs00978854

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccccc2C)ccc1

InChI:

InChI=1/C19H19ClN2O/c1-13-6-2-3-9-16(13)18-21-11-5-10-17(21)19(23)22(18)15-8-4-7-14(20)12-15/h2-4,6-9,12,17-18H,5,10-11H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1302 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.93693	SlogP: 4.25372	Reactive groups: 0

Topological Properties
Globularity: 0.3858	Sterimol/B1: 2.77703	Sterimol/B2: 3.95452	Sterimol/B3: 6.50826
Sterimol/B4: 7.57689	Sterimol/L: 11.9092

Surface and Volume Properties
Accessible surface: 541.642	Positive charged surface: 294.249	Negative charged surface: 247.393	Volume: 311.5
Hydrophobic surface: 515.628	Hydrophilic surface: 26.014

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.