MMsINC Database Search


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MMsINC code: MMs01138236

Type: Neutral
Formula: C₂₁H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC1CC1)-c1ccccc1

InChI:

InChI=1/C21H19ClN2O/c1-14-19(21(25)23-17-11-12-17)13-20(15-7-9-16(22)10-8-15)24(14)18-5-3-2-4-6-18/h2-10,13,17H,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6554 kcal/mol

Physical Properties
Molecular Weight: 350.849 g/mol	logS: -5.68734	SlogP: 4.99832	Reactive groups: 0

Topological Properties
Globularity: 0.0533097	Sterimol/B1: 1.969	Sterimol/B2: 3.45757	Sterimol/B3: 3.46257
Sterimol/B4: 10.1349	Sterimol/L: 15.6693

Surface and Volume Properties
Accessible surface: 612.689	Positive charged surface: 323.371	Negative charged surface: 289.318	Volume: 342.125
Hydrophobic surface: 525.151	Hydrophilic surface: 87.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.