MMsINC Database Search


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MMsINC code: MMs01747527

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)CC(C)C

InChI:

InChI=1/C18H22N4O/c1-4-9-22-18-14(11-13-7-5-6-8-15(13)19-18)17(21-22)20-16(23)10-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1122 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.66911	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0299352	Sterimol/B1: 2.00492	Sterimol/B2: 3.00942	Sterimol/B3: 3.1905
Sterimol/B4: 10.8436	Sterimol/L: 17.1295

Surface and Volume Properties
Accessible surface: 598.084	Positive charged surface: 405.548	Negative charged surface: 182.707	Volume: 316.75
Hydrophobic surface: 470.941	Hydrophilic surface: 127.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.