MMsINC Database Search


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MMsINC code: MMs02746440

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

[nH]1c2c(nc1CC(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H18N2/c1-3-9-16(10-4-1)18(17-11-5-2-6-12-17)15-21-22-19-13-7-8-14-20(19)23-21/h1-14,18H,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.588 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.14326	SlogP: 4.93747	Reactive groups: 0

Topological Properties
Globularity: 0.110485	Sterimol/B1: 3.36185	Sterimol/B2: 3.55308	Sterimol/B3: 3.77143
Sterimol/B4: 7.49204	Sterimol/L: 15.9339

Surface and Volume Properties
Accessible surface: 554.052	Positive charged surface: 331.787	Negative charged surface: 222.265	Volume: 308.375
Hydrophobic surface: 523.623	Hydrophilic surface: 30.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.