MMsINC Database Search


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MMsINC code: MMs02888680

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(c3c(CCC3)c1-c1ccncc1)c1c(cc2)cccc1

InChI:

InChI=1/C21H16N2/c1-2-5-16-14(4-1)8-9-19-20(16)17-6-3-7-18(17)21(23-19)15-10-12-22-13-11-15/h1-2,4-5,8-13H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.438 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -6.03591	SlogP: 4.93864	Reactive groups: 0

Topological Properties
Globularity: 0.028063	Sterimol/B1: 2.76389	Sterimol/B2: 3.16587	Sterimol/B3: 5.03373
Sterimol/B4: 5.64579	Sterimol/L: 15.5682

Surface and Volume Properties
Accessible surface: 525.167	Positive charged surface: 326.288	Negative charged surface: 179.318	Volume: 296.75
Hydrophobic surface: 489.509	Hydrophilic surface: 35.658

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: 0

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Ions/Tautomers related molecules: no related molecules available.