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ASINEX-ZINC06660648

MMsINC code: MMs00441875

Type: Tautomer
Formula: C₁₂H₁₆FN

SMILES:

Fc1ccc(cc1)C1(CCCC1)CN

InChI:

InChI=1/C12H16FN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.288 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 193.265 g/mol	logS: -2.73819	SlogP: 2.5962	Reactive groups: 0

Topological Properties
Globularity: 0.193999	Sterimol/B1: 3.14085	Sterimol/B2: 3.6537	Sterimol/B3: 3.93033
Sterimol/B4: 5.0251	Sterimol/L: 11.2251

Surface and Volume Properties
Accessible surface: 391.626	Positive charged surface: 258.114	Negative charged surface: 133.511	Volume: 198.125
Hydrophobic surface: 343.787	Hydrophilic surface: 47.839

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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Parent related molecule:

MMs00441874
ASINEX-ZINC06660648