MMsINC Database Search


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MMsINC code: MMs00852485

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O

SMILES:

Clc1cccc(F)c1C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H16ClFN2O/c1-12-11-13-5-2-3-8-16(13)22(12)10-9-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,11H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8674 kcal/mol

Physical Properties
Molecular Weight: 330.79 g/mol	logS: -4.85192	SlogP: 4.43862	Reactive groups: 0

Topological Properties
Globularity: 0.0295124	Sterimol/B1: 2.23506	Sterimol/B2: 2.73281	Sterimol/B3: 4.06969
Sterimol/B4: 8.31508	Sterimol/L: 16.8566

Surface and Volume Properties
Accessible surface: 574.151	Positive charged surface: 277.887	Negative charged surface: 290.7	Volume: 303.875
Hydrophobic surface: 530.196	Hydrophilic surface: 43.955

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