MMsINC Database Search


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MMsINC code: MMs02299128

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

n1c2cc(ccc2nc2c1cc1c(c2)cccc1)CCCC

InChI:

InChI=1/C20H18N2/c1-2-3-6-14-9-10-17-18(11-14)22-20-13-16-8-5-4-7-15(16)12-19(20)21-17/h4-5,7-13H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9638 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -6.39702	SlogP: 5.27877	Reactive groups: 0

Topological Properties
Globularity: 0.0270399	Sterimol/B1: 2.19133	Sterimol/B2: 3.25474	Sterimol/B3: 4.48849
Sterimol/B4: 6.01997	Sterimol/L: 18.7306

Surface and Volume Properties
Accessible surface: 557.918	Positive charged surface: 335.111	Negative charged surface: 212.449	Volume: 295
Hydrophobic surface: 481.712	Hydrophilic surface: 76.206

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.