MMsINC Database Search


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MMsINC code: MMs00001227

Type: Neutral
Formula: C₁₇H₁₉FN₂

SMILES:

Fc1ccc(cc1)C(N1CCNCC1)c1ccccc1

InChI:

InChI=1/C17H19FN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.866 kcal/mol

Physical Properties
Molecular Weight: 270.351 g/mol	logS: -3.23499	SlogP: 2.9158	Reactive groups: 0

Topological Properties
Globularity: 0.279771	Sterimol/B1: 2.40566	Sterimol/B2: 3.42834	Sterimol/B3: 4.28753
Sterimol/B4: 9.49035	Sterimol/L: 11.0632

Surface and Volume Properties
Accessible surface: 490.591	Positive charged surface: 331.759	Negative charged surface: 158.832	Volume: 272.875
Hydrophobic surface: 458.203	Hydrophilic surface: 32.388

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

MMs00001229
ACDBLOCKS-ZINC03156541