MMsINC Database Search


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MMsINC code: MMs00417668

Type: Neutral
Formula: C₁₄H₂₀FN₃O

SMILES:

Fc1ccccc1NC(=O)C(N1CCN(CC1)C)C

InChI:

InChI=1/C14H20FN3O/c1-11(18-9-7-17(2)8-10-18)14(19)16-13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.092 kcal/mol

Physical Properties
Molecular Weight: 265.332 g/mol	logS: -2.15378	SlogP: 1.4001	Reactive groups: 0

Topological Properties
Globularity: 0.0641082	Sterimol/B1: 2.12701	Sterimol/B2: 2.54584	Sterimol/B3: 3.94545
Sterimol/B4: 6.55405	Sterimol/L: 15.5509

Surface and Volume Properties
Accessible surface: 490.773	Positive charged surface: 360.707	Negative charged surface: 130.066	Volume: 261.25
Hydrophobic surface: 440.182	Hydrophilic surface: 50.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00417669
ASINEX-ZINC04968630