MMsINC Database Search


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MMsINC code: MMs01151671

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2533 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.05717	SlogP: 4.07532	Reactive groups: 0

Topological Properties
Globularity: 0.0427416	Sterimol/B1: 3.249	Sterimol/B2: 3.73606	Sterimol/B3: 6.14329
Sterimol/B4: 8.59079	Sterimol/L: 16.6379

Surface and Volume Properties
Accessible surface: 651.261	Positive charged surface: 423.609	Negative charged surface: 227.652	Volume: 348.625
Hydrophobic surface: 556.512	Hydrophilic surface: 94.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.