MMsINC Database Search


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MMsINC code: MMs03029957

Type: Ionized
Formula: C₁₃H₂₀FN₂O+

SMILES:

Fc1ccc(cc1)C([NH+]1CCN(CC1)C)CO

InChI:

InChI=1/C13H19FN2O/c1-15-6-8-16(9-7-15)13(10-17)11-2-4-12(14)5-3-11/h2-5,13,17H,6-10H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1275 kcal/mol

Physical Properties
Molecular Weight: 239.314 g/mol	logS: -1.37111	SlogP: -0.2151	Reactive groups: 0

Topological Properties
Globularity: 0.155076	Sterimol/B1: 2.73826	Sterimol/B2: 3.5336	Sterimol/B3: 4.10188
Sterimol/B4: 5.99642	Sterimol/L: 13.5683

Surface and Volume Properties
Accessible surface: 458.902	Positive charged surface: 360.427	Negative charged surface: 98.4748	Volume: 242.25
Hydrophobic surface: 407.487	Hydrophilic surface: 51.415

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:

MMs03029956
PUBCHEM-ZINC03636347