MMsINC Database Search


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MMsINC code: MMs00277720

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C14H19FN2O2/c15-13-5-2-1-4-12(13)14(18)16-6-3-7-17-8-10-19-11-9-17/h1-2,4-5H,3,6-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0595 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -2.21713	SlogP: 1.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0273678	Sterimol/B1: 2.5395	Sterimol/B2: 2.75172	Sterimol/B3: 3.62249
Sterimol/B4: 5.76305	Sterimol/L: 16.9883

Surface and Volume Properties
Accessible surface: 513.962	Positive charged surface: 370.127	Negative charged surface: 143.835	Volume: 257.5
Hydrophobic surface: 459.102	Hydrophilic surface: 54.86

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

MMs00277721
ASINEX-ZINC02765370