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MMsINC code: MMs03305702

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

N#CC(N1CCN(CC1)C(C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N4/c21-15-19(17-7-3-1-4-8-17)23-11-13-24(14-12-23)20(16-22)18-9-5-2-6-10-18/h1-10,19-20H,11-14H2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.276 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -3.8257	SlogP: 3.32477	Reactive groups: 0

Topological Properties
Globularity: 0.0835862	Sterimol/B1: 3.63255	Sterimol/B2: 3.81442	Sterimol/B3: 4.35879
Sterimol/B4: 6.20073	Sterimol/L: 16.6904

Surface and Volume Properties
Accessible surface: 575.181	Positive charged surface: 336.19	Negative charged surface: 238.991	Volume: 326
Hydrophobic surface: 451.092	Hydrophilic surface: 124.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03305703
PUBCHEM-ZINC05555111