MMsINC Database Search


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MMsINC code: MMs00417669

Type: Ionized
Formula: C₁₄H₂₁FN₃O+

SMILES:

Fc1ccccc1NC(=O)C(N1CC[NH+](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)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8491 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -2.12939	SlogP: -0.017	Reactive groups: 0

Topological Properties
Globularity: 0.0669033	Sterimol/B1: 2.19288	Sterimol/B2: 2.38954	Sterimol/B3: 4.937
Sterimol/B4: 6.2625	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 512.081	Positive charged surface: 376.543	Negative charged surface: 135.538	Volume: 267.375
Hydrophobic surface: 418.473	Hydrophilic surface: 93.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00417668
ASINEX-ZINC04968630