MMsINC Database Search


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MMsINC code: MMs00348768

Type: Neutral
Formula: C₂₀H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)CCN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C20H14ClNO2/c21-15-9-7-13(8-10-15)11-12-22-19(23)16-5-1-3-14-4-2-6-17(18(14)16)20(22)24/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1759 kcal/mol

Physical Properties
Molecular Weight: 335.79 g/mol	logS: -6.37627	SlogP: 4.33187	Reactive groups: 0

Topological Properties
Globularity: 0.0157656	Sterimol/B1: 2.4401	Sterimol/B2: 2.56167	Sterimol/B3: 2.88427
Sterimol/B4: 7.23947	Sterimol/L: 17.5723

Surface and Volume Properties
Accessible surface: 553.668	Positive charged surface: 259.167	Negative charged surface: 283.43	Volume: 305.875
Hydrophobic surface: 496.713	Hydrophilic surface: 56.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.