MMsINC Database Search


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MMsINC code: MMs01968810

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H17ClN2O/c1-11-12(2)21-17-7-6-14(9-16(11)17)18(22)20-10-13-4-3-5-15(19)8-13/h3-9,21H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0696 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.79696	SlogP: 4.63454	Reactive groups: 0

Topological Properties
Globularity: 0.039338	Sterimol/B1: 2.3912	Sterimol/B2: 3.742	Sterimol/B3: 4.61505
Sterimol/B4: 6.15787	Sterimol/L: 17.3843

Surface and Volume Properties
Accessible surface: 582.11	Positive charged surface: 303.306	Negative charged surface: 272.999	Volume: 299.75
Hydrophobic surface: 505.407	Hydrophilic surface: 76.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.