MMsINC Database Search


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MMsINC code: MMs02637260

Type: Neutral
Formula: C₁₈H₁₆ClFN₂

SMILES:

Clc1cc2nc(NCCc3ccc(F)cc3)cc(c2cc1)C

InChI:

InChI=1/C18H16ClFN2/c1-12-10-18(22-17-11-14(19)4-7-16(12)17)21-9-8-13-2-5-15(20)6-3-13/h2-7,10-11H,8-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3831 kcal/mol

Physical Properties
Molecular Weight: 314.791 g/mol	logS: -5.4137	SlogP: 4.99029	Reactive groups: 0

Topological Properties
Globularity: 0.0437243	Sterimol/B1: 1.969	Sterimol/B2: 3.61179	Sterimol/B3: 3.62892
Sterimol/B4: 7.076	Sterimol/L: 18.023

Surface and Volume Properties
Accessible surface: 561.866	Positive charged surface: 284.436	Negative charged surface: 272.12	Volume: 296.625
Hydrophobic surface: 509.824	Hydrophilic surface: 52.042

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.