MMsINC Database Search


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MMsINC code: MMs02548288

Type: Tautomer
Formula: C₁₅H₁₆FN

SMILES:

Fc1ccc(cc1)C(NCc1ccccc1)C

InChI:

InChI=1/C15H16FN/c1-12(14-7-9-15(16)10-8-14)17-11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9203 kcal/mol

Physical Properties
Molecular Weight: 229.298 g/mol	logS: -3.51547	SlogP: 4.0384	Reactive groups: 0

Topological Properties
Globularity: 0.120259	Sterimol/B1: 2.15177	Sterimol/B2: 3.13981	Sterimol/B3: 3.91827
Sterimol/B4: 6.25139	Sterimol/L: 14.1988

Surface and Volume Properties
Accessible surface: 476.983	Positive charged surface: 265.681	Negative charged surface: 211.301	Volume: 241.125
Hydrophobic surface: 444.38	Hydrophilic surface: 32.603

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

search links for this molecule:

Parent related molecule:

MMs02548287
OAKWOOD-ZINC04240699