MMsINC Database Search


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MMsINC code: MMs00001706

Type: Tautomer
Formula: C₁₂H₁₆FN

SMILES:

Fc1cc(ccc1)C1NCCCCC1

InChI:

InChI=1/C12H16FN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4111 kcal/mol

Physical Properties
Molecular Weight: 193.265 g/mol	logS: -2.37628	SlogP: 3.1259	Reactive groups: 0

Topological Properties
Globularity: 0.166735	Sterimol/B1: 2.2742	Sterimol/B2: 2.85819	Sterimol/B3: 4.31907
Sterimol/B4: 4.69434	Sterimol/L: 12.2372

Surface and Volume Properties
Accessible surface: 399.491	Positive charged surface: 266.72	Negative charged surface: 132.771	Volume: 199.25
Hydrophobic surface: 385.201	Hydrophilic surface: 14.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00001705
ACDBLOCKS-ZINC03734960