MMsINC Database Search


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MMsINC code: MMs00099164

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccccc1CNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19ClN2O/c20-17-9-3-1-6-15(17)13-22-19(23)11-5-7-14-12-21-18-10-4-2-8-16(14)18/h1-4,6,8-10,12,21H,5,7,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5561 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.46826	SlogP: 4.72677	Reactive groups: 0

Topological Properties
Globularity: 0.0329741	Sterimol/B1: 3.28347	Sterimol/B2: 3.48115	Sterimol/B3: 3.76724
Sterimol/B4: 5.68867	Sterimol/L: 18.9823

Surface and Volume Properties
Accessible surface: 608.297	Positive charged surface: 342.331	Negative charged surface: 261.8	Volume: 318.875
Hydrophobic surface: 512.557	Hydrophilic surface: 95.74

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.