MMsINC Database Search


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MMsINC code: MMs01766798

Type: Neutral
Formula: C₂₁H₁₄ClFN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(=O)N(c2ccccc2F)C1=O

InChI:

InChI=1/C21H14ClFN2O2/c22-15-11-9-14(10-12-15)13-24-18-7-3-1-5-16(18)20(26)25(21(24)27)19-8-4-2-6-17(19)23/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8767 kcal/mol

Physical Properties
Molecular Weight: 380.806 g/mol	logS: -6.34695	SlogP: 5.5325	Reactive groups: 0

Topological Properties
Globularity: 0.127861	Sterimol/B1: 2.4327	Sterimol/B2: 3.2631	Sterimol/B3: 4.71802
Sterimol/B4: 10.1699	Sterimol/L: 14.4571

Surface and Volume Properties
Accessible surface: 587.487	Positive charged surface: 268.896	Negative charged surface: 318.591	Volume: 333.75
Hydrophobic surface: 532.702	Hydrophilic surface: 54.785

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.