MMsINC Database Search


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MMsINC code: MMs00354319

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)/C(=N\NC(=O)CCCC)/C

InChI:

InChI=1/C20H23ClN2O2/c1-3-4-5-20(24)23-22-15(2)17-8-12-19(13-9-17)25-14-16-6-10-18(21)11-7-16/h6-13H,3-5,14H2,1-2H3,(H,23,24)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.782 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.86855	SlogP: 5.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0317747	Sterimol/B1: 2.77594	Sterimol/B2: 3.27738	Sterimol/B3: 3.4008
Sterimol/B4: 9.65762	Sterimol/L: 20.0296

Surface and Volume Properties
Accessible surface: 683.195	Positive charged surface: 393.127	Negative charged surface: 290.068	Volume: 354.5
Hydrophobic surface: 589.841	Hydrophilic surface: 93.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.