MMsINC Database Search


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MMsINC code: MMs02350734

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1ccc2c(cccc2)c1CCCc1nccc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8733 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -4.99637	SlogP: 4.95824	Reactive groups: 0

Topological Properties
Globularity: 0.0801487	Sterimol/B1: 2.49712	Sterimol/B2: 3.69983	Sterimol/B3: 4.23906
Sterimol/B4: 6.83228	Sterimol/L: 15.2831

Surface and Volume Properties
Accessible surface: 559.481	Positive charged surface: 339.235	Negative charged surface: 200.379	Volume: 308.75
Hydrophobic surface: 541.305	Hydrophilic surface: 18.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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.