MMsINC Database Search


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MMsINC code: MMs00856305

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H19ClN2O2/c1-4-14-9-7-8-12(2)18(14)22-20(24)17-13(3)25-23-19(17)15-10-5-6-11-16(15)21/h5-11H,4H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.793 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -6.28024	SlogP: 5.42651	Reactive groups: 0

Topological Properties
Globularity: 0.158286	Sterimol/B1: 3.8282	Sterimol/B2: 4.26614	Sterimol/B3: 4.75832
Sterimol/B4: 6.85146	Sterimol/L: 12.9397

Surface and Volume Properties
Accessible surface: 561.737	Positive charged surface: 282.856	Negative charged surface: 278.881	Volume: 334.625
Hydrophobic surface: 501.989	Hydrophilic surface: 59.748

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.