MMsINC Database Search


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MMsINC code: MMs00255974

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2cc(ccc2nc(c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C21H16N2/c1-15-12-13-18-19(14-15)23-21(17-10-6-3-7-11-17)20(22-18)16-8-4-2-5-9-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.791 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -5.94836	SlogP: 5.27222	Reactive groups: 0

Topological Properties
Globularity: 0.046852	Sterimol/B1: 3.07708	Sterimol/B2: 3.29728	Sterimol/B3: 5.14916
Sterimol/B4: 6.23492	Sterimol/L: 14.7161

Surface and Volume Properties
Accessible surface: 537.858	Positive charged surface: 313.971	Negative charged surface: 218.971	Volume: 302.625
Hydrophobic surface: 499.833	Hydrophilic surface: 38.025

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.