MMsINC Database Search


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MMsINC code: MMs02245130

Type: Tautomer
Formula: C₂₁H₂₀N₂

SMILES:

N(C(=N)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H20N2/c1-16-12-14-19(15-13-16)23-21(22)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20H,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.525 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -5.73348	SlogP: 5.21629	Reactive groups: 1

Topological Properties
Globularity: 0.0991132	Sterimol/B1: 3.37293	Sterimol/B2: 4.41656	Sterimol/B3: 5.93086
Sterimol/B4: 5.93344	Sterimol/L: 14.5705

Surface and Volume Properties
Accessible surface: 573.974	Positive charged surface: 332.839	Negative charged surface: 241.135	Volume: 319
Hydrophobic surface: 541.703	Hydrophilic surface: 32.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02245129
NCID-ZINC01590074