MMsINC Database Search


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MMsINC code: MMs01130817

Type: Tautomer
Formula: C₁₅H₁₉FN₂

SMILES:

Fc1cc(ccc1)Cn1cccc1CNCCC

InChI:

InChI=1/C15H19FN2/c1-2-8-17-11-15-7-4-9-18(15)12-13-5-3-6-14(16)10-13/h3-7,9-10,17H,2,8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4979 kcal/mol

Physical Properties
Molecular Weight: 246.329 g/mol	logS: -2.20739	SlogP: 3.7079	Reactive groups: 0

Topological Properties
Globularity: 0.0943191	Sterimol/B1: 3.49534	Sterimol/B2: 3.68078	Sterimol/B3: 3.77987
Sterimol/B4: 7.09812	Sterimol/L: 15.0055

Surface and Volume Properties
Accessible surface: 504.214	Positive charged surface: 313.663	Negative charged surface: 190.551	Volume: 258.75
Hydrophobic surface: 438.327	Hydrophilic surface: 65.887

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

search links for this molecule:

Parent related molecule:

MMs01130816
COMGENEX-ZINC04239431