MMsINC Database Search


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MMsINC code: MMs03028109

Type: Neutral
Formula: C₁₈H₂₄FN₃O

SMILES:

Fc1cc(ccc1OCC)CN(CCN(C)C)c1ncccc1

InChI:

InChI=1/C18H24FN3O/c1-4-23-17-9-8-15(13-16(17)19)14-22(12-11-21(2)3)18-7-5-6-10-20-18/h5-10,13H,4,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.127 kcal/mol

Physical Properties
Molecular Weight: 317.408 g/mol	logS: -2.70377	SlogP: 3.454	Reactive groups: 0

Topological Properties
Globularity: 0.0833856	Sterimol/B1: 2.70179	Sterimol/B2: 3.92755	Sterimol/B3: 4.8044
Sterimol/B4: 7.71487	Sterimol/L: 16.755

Surface and Volume Properties
Accessible surface: 596.105	Positive charged surface: 446.396	Negative charged surface: 149.709	Volume: 323.375
Hydrophobic surface: 545.322	Hydrophilic surface: 50.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03028110
PUBCHEM-ZINC03632284