MMsINC Database Search


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MMsINC code: MMs00136815

Type: Neutral
Formula: C₁₄H₂₀N₄O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C)NC(C)(C)C

InChI:

InChI=1/C14H20N4O/c1-9-15-11-8-10(6-7-12(11)18(9)5)16-13(19)17-14(2,3)4/h6-8H,1-5H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0023 kcal/mol

Physical Properties
Molecular Weight: 260.341 g/mol	logS: -2.71582	SlogP: 3.16092	Reactive groups: 0

Topological Properties
Globularity: 0.0404477	Sterimol/B1: 2.92607	Sterimol/B2: 3.22487	Sterimol/B3: 3.5694
Sterimol/B4: 5.1099	Sterimol/L: 16.2618

Surface and Volume Properties
Accessible surface: 513.58	Positive charged surface: 357.791	Negative charged surface: 155.79	Volume: 265.625
Hydrophobic surface: 388.263	Hydrophilic surface: 125.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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.