MMsINC Database Search


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MMsINC code: MMs00096782

Type: Neutral
Formula: C₁₆H₂₅FN₂

SMILES:

Fc1ccc(cc1)CN1CCN(CC1)C(CC)CC

InChI:

InChI=1/C16H25FN2/c1-3-16(4-2)19-11-9-18(10-12-19)13-14-5-7-15(17)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6933 kcal/mol

Physical Properties
Molecular Weight: 264.388 g/mol	logS: -2.656	SlogP: 3.3983	Reactive groups: 0

Topological Properties
Globularity: 0.164793	Sterimol/B1: 2.22486	Sterimol/B2: 3.85002	Sterimol/B3: 4.6199
Sterimol/B4: 6.64291	Sterimol/L: 14.0653

Surface and Volume Properties
Accessible surface: 516.258	Positive charged surface: 364.919	Negative charged surface: 151.339	Volume: 282.25
Hydrophobic surface: 466.104	Hydrophilic surface: 50.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00096783
ASINEX-ZINC00239382