MMsINC Database Search


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MMsINC code: MMs02881027

Type: Neutral
Formula: C₂₁H₁₅N

SMILES:

n1ccc2c(cccc2)c1-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H15N/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.069 kcal/mol

Physical Properties
Molecular Weight: 281.358 g/mol	logS: -6.82618	SlogP: 5.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0273122	Sterimol/B1: 2.73636	Sterimol/B2: 2.93013	Sterimol/B3: 4.35265
Sterimol/B4: 5.32296	Sterimol/L: 16.6943

Surface and Volume Properties
Accessible surface: 524.009	Positive charged surface: 272.371	Negative charged surface: 228.477	Volume: 288.375
Hydrophobic surface: 511.378	Hydrophilic surface: 12.631

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.