MMsINC Database Search


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MMsINC code: MMs02147454

Type: Tautomer
Formula: C₁₇H₁₅FN₂

SMILES:

Fc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H15FN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-8,16,19-20H,9-10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8835 kcal/mol

Physical Properties
Molecular Weight: 266.319 g/mol	logS: -3.81495	SlogP: 3.63757	Reactive groups: 0

Topological Properties
Globularity: 0.122387	Sterimol/B1: 3.67985	Sterimol/B2: 3.75275	Sterimol/B3: 4.10398
Sterimol/B4: 6.60628	Sterimol/L: 13.7672

Surface and Volume Properties
Accessible surface: 487.058	Positive charged surface: 293.028	Negative charged surface: 188.187	Volume: 260.25
Hydrophobic surface: 449.71	Hydrophilic surface: 37.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02147453
MAYBRIDGE-ZINC00217269