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MMsINC code: MMs03253250

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1nn(c2c1cccc2)C(CCCCNCc1ccccc1)C=C

InChI:

InChI=1/C20H24N4/c1-2-18(24-20-14-7-6-13-19(20)22-23-24)12-8-9-15-21-16-17-10-4-3-5-11-17/h2-7,10-11,13-14,18,21H,1,8-9,12,15-16H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1611 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.68705	SlogP: 4.4804	Reactive groups: 0

Topological Properties
Globularity: 0.0523988	Sterimol/B1: 2.55394	Sterimol/B2: 2.97933	Sterimol/B3: 5.02107
Sterimol/B4: 7.44786	Sterimol/L: 20.1961

Surface and Volume Properties
Accessible surface: 643.525	Positive charged surface: 388.855	Negative charged surface: 254.67	Volume: 339
Hydrophobic surface: 533.072	Hydrophilic surface: 110.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03253251
PUBCHEM-ZINC05382853