MMsINC Database Search


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MMsINC code: MMs02779622

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(n(Cc3ccccc3C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H18N2/c1-16-9-5-6-12-18(16)15-23-20-14-8-7-13-19(20)22-21(23)17-10-3-2-4-11-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.356 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.62607	SlogP: 5.32642	Reactive groups: 0

Topological Properties
Globularity: 0.167744	Sterimol/B1: 2.29505	Sterimol/B2: 3.57861	Sterimol/B3: 5.98178
Sterimol/B4: 8.20379	Sterimol/L: 13.0201

Surface and Volume Properties
Accessible surface: 539.442	Positive charged surface: 292.025	Negative charged surface: 247.417	Volume: 307.5
Hydrophobic surface: 512.215	Hydrophilic surface: 27.227

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.