MMsINC Database Search


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MMsINC code: MMs01748897

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O(CC)c1cc2c3ncnc(NCCC=4CCCCC=4)c3[nH]c2cc1

InChI:

InChI=1/C20H24N4O/c1-2-25-15-8-9-17-16(12-15)18-19(24-17)20(23-13-22-18)21-11-10-14-6-4-3-5-7-14/h6,8-9,12-13,24H,2-5,7,10-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5997 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.84578	SlogP: 4.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0223065	Sterimol/B1: 3.44497	Sterimol/B2: 3.51413	Sterimol/B3: 4.4568
Sterimol/B4: 5.18421	Sterimol/L: 21.9125

Surface and Volume Properties
Accessible surface: 642.909	Positive charged surface: 468.006	Negative charged surface: 168.962	Volume: 339.25
Hydrophobic surface: 498.138	Hydrophilic surface: 144.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.