MMsINC Database Search


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MMsINC code: MMs01388674

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(CC)c(NC(=O)c2c(noc2C)-c2ccccc2)c1CC

InChI:

InChI=1/C21H21ClN2O2/c1-4-14-11-12-17(22)16(5-2)19(14)23-21(25)18-13(3)26-24-20(18)15-9-7-6-8-10-15/h6-12H,4-5H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.296 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -6.79546	SlogP: 5.68046	Reactive groups: 0

Topological Properties
Globularity: 0.102114	Sterimol/B1: 3.37033	Sterimol/B2: 3.58587	Sterimol/B3: 4.91093
Sterimol/B4: 8.13752	Sterimol/L: 14.1095

Surface and Volume Properties
Accessible surface: 561.92	Positive charged surface: 278.73	Negative charged surface: 283.191	Volume: 349.875
Hydrophobic surface: 481.757	Hydrophilic surface: 80.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.