MMsINC Database Search


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MMsINC code: MMs00417776

Type: Neutral
Formula: C₁₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CCN(CC1)CC

InChI:

InChI=1/C15H22FN3O/c1-2-18-7-9-19(10-8-18)12-15(20)17-11-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7937 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -2.09782	SlogP: 1.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0406603	Sterimol/B1: 2.24941	Sterimol/B2: 3.09634	Sterimol/B3: 3.60907
Sterimol/B4: 5.61488	Sterimol/L: 18.4773

Surface and Volume Properties
Accessible surface: 552.018	Positive charged surface: 402.362	Negative charged surface: 149.657	Volume: 279
Hydrophobic surface: 480.268	Hydrophilic surface: 71.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00417777
ASINEX-ZINC04968698