MMsINC Database Search


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MMsINC code: MMs00286103

Type: Neutral
Formula: C₂₁H₂₆FN

SMILES:

Fc1cc(ccc1)-c1ncc(cc1)C1CCC(CC1)CCCC

InChI:

InChI=1/C21H26FN/c1-2-3-5-16-8-10-17(11-9-16)19-12-13-21(23-15-19)18-6-4-7-20(22)14-18/h4,6-7,12-17H,2-3,5,8-11H2,1H3/t16-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4559 kcal/mol

Physical Properties
Molecular Weight: 311.444 g/mol	logS: -7.51231	SlogP: 6.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0397288	Sterimol/B1: 2.56077	Sterimol/B2: 2.95592	Sterimol/B3: 4.76408
Sterimol/B4: 5.4094	Sterimol/L: 20.6113

Surface and Volume Properties
Accessible surface: 597.19	Positive charged surface: 399.91	Negative charged surface: 193.371	Volume: 330.375
Hydrophobic surface: 561.726	Hydrophilic surface: 35.464

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.