MMsINC Database Search


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MMsINC code: MMs00418236

Type: Neutral
Formula: C₁₆H₂₃FN₂O

SMILES:

Fc1ccc(cc1)CNC(C(=O)N1CCC(CC1)C)C

InChI:

InChI=1/C16H23FN2O/c1-12-7-9-19(10-8-12)16(20)13(2)18-11-14-3-5-15(17)6-4-14/h3-6,12-13,18H,7-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0238 kcal/mol

Physical Properties
Molecular Weight: 278.371 g/mol	logS: -3.08352	SlogP: 2.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0779964	Sterimol/B1: 2.80941	Sterimol/B2: 3.17428	Sterimol/B3: 4.88149
Sterimol/B4: 6.0424	Sterimol/L: 16.572

Surface and Volume Properties
Accessible surface: 541.804	Positive charged surface: 360.385	Negative charged surface: 181.419	Volume: 283.5
Hydrophobic surface: 456.35	Hydrophilic surface: 85.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00418237
ASINEX-ZINC04969231