MMsINC Database Search


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MMsINC code: MMs00647752

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C21H21ClN2O2/c1-4-14-9-8-10-15(5-2)19(14)23-21(25)18-13(3)26-24-20(18)16-11-6-7-12-17(16)22/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)=114.579 kcal/mol

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

Topological Properties
Globularity: 0.159792	Sterimol/B1: 1.969	Sterimol/B2: 2.85693	Sterimol/B3: 5.98373
Sterimol/B4: 9.1905	Sterimol/L: 14.0011

Surface and Volume Properties
Accessible surface: 580.682	Positive charged surface: 289.333	Negative charged surface: 291.348	Volume: 353.875
Hydrophobic surface: 491.653	Hydrophilic surface: 89.029

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.