MMsINC Database Search


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MMsINC code: MMs01134034

Type: Neutral
Formula: C₁₈H₂₄FN₃

SMILES:

Fc1ccccc1CNCCCCCCNc1ncccc1

InChI:

InChI=1/C18H24FN3/c19-17-10-4-3-9-16(17)15-20-12-6-1-2-7-13-21-18-11-5-8-14-22-18/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4296 kcal/mol

Physical Properties
Molecular Weight: 301.409 g/mol	logS: -2.87136	SlogP: 4.2492	Reactive groups: 0

Topological Properties
Globularity: 0.0242984	Sterimol/B1: 2.42305	Sterimol/B2: 3.65283	Sterimol/B3: 3.95847
Sterimol/B4: 5.06724	Sterimol/L: 21.8917

Surface and Volume Properties
Accessible surface: 626.844	Positive charged surface: 437.026	Negative charged surface: 189.818	Volume: 317.75
Hydrophobic surface: 559.698	Hydrophilic surface: 67.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01134035
COMGENEX-ZINC04376060