MMsINC Database Search


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MMsINC code: MMs01122902

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5118 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.74372	SlogP: 3.93122	Reactive groups: 0

Topological Properties
Globularity: 0.0626586	Sterimol/B1: 2.41966	Sterimol/B2: 3.19164	Sterimol/B3: 4.68654
Sterimol/B4: 10.9533	Sterimol/L: 15.6923

Surface and Volume Properties
Accessible surface: 633.292	Positive charged surface: 400.893	Negative charged surface: 232.399	Volume: 345.25
Hydrophobic surface: 524.082	Hydrophilic surface: 109.21

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.