MMsINC Database Search


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MMsINC code: MMs00824906

Type: Neutral
Formula: C₁₉H₁₆ClFN₂

SMILES:

Clc1ccc(cc1)/C(=C/c1ccc(N2CCCC2)cc1F)/C#N

InChI:

InChI=1/C19H16ClFN2/c20-17-6-3-14(4-7-17)16(13-22)11-15-5-8-18(12-19(15)21)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.958 kcal/mol

Physical Properties
Molecular Weight: 326.802 g/mol	logS: -5.52818	SlogP: 5.14348	Reactive groups: 0

Topological Properties
Globularity: 0.106635	Sterimol/B1: 2.51121	Sterimol/B2: 5.14947	Sterimol/B3: 5.31488
Sterimol/B4: 5.89005	Sterimol/L: 14.8601

Surface and Volume Properties
Accessible surface: 552.206	Positive charged surface: 298.771	Negative charged surface: 253.435	Volume: 307.75
Hydrophobic surface: 462.879	Hydrophilic surface: 89.327

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

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Ions/Tautomers related molecules: no related molecules available.