MMsINC Database Search


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MMsINC code: MMs03061593

Type: Ionized
Formula: C₁₇H₁₉FN+

SMILES:

Fc1ccc(cc1)C1[NH2+]CCC1Cc1ccccc1

InChI:

InChI=1/C17H18FN/c18-16-8-6-14(7-9-16)17-15(10-11-19-17)12-13-4-2-1-3-5-13/h1-9,15,17,19H,10-12H2/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5706 kcal/mol

Physical Properties
Molecular Weight: 256.344 g/mol	logS: -3.65228	SlogP: 2.78827	Reactive groups: 0

Topological Properties
Globularity: 0.148515	Sterimol/B1: 3.0239	Sterimol/B2: 3.29232	Sterimol/B3: 4.04611
Sterimol/B4: 6.84317	Sterimol/L: 13.8892

Surface and Volume Properties
Accessible surface: 500.596	Positive charged surface: 319.714	Negative charged surface: 180.882	Volume: 268.75
Hydrophobic surface: 455.709	Hydrophilic surface: 44.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03061592
PUBCHEM-ZINC03732553