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MMsINC code: MMs01634601

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O(CCCCCC)c1ccc(cc1)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H24N4O/c1-2-3-4-7-14-25-17-12-10-16(11-13-17)15-21-24-20-22-18-8-5-6-9-19(18)23-20/h5-6,8-13,15H,2-4,7,14H2,1H3,(H2,22,23,24)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8053 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -6.15337	SlogP: 4.968	Reactive groups: 0

Topological Properties
Globularity: 0.00542247	Sterimol/B1: 2.37525	Sterimol/B2: 2.37627	Sterimol/B3: 3.93045
Sterimol/B4: 8.13397	Sterimol/L: 22.3149

Surface and Volume Properties
Accessible surface: 685.085	Positive charged surface: 468.209	Negative charged surface: 216.876	Volume: 350
Hydrophobic surface: 549.228	Hydrophilic surface: 135.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.