MMsINC Database Search


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MMsINC code: MMs01746090

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

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

InChI:

InChI=1/C17H20N4O/c1-4-9-21-16-13(15(20-21)19-17(22)11(2)3)10-12-7-5-6-8-14(12)18-16/h5-8,10-11H,4,9H2,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3161 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.84044	SlogP: 3.8554	Reactive groups: 0

Topological Properties
Globularity: 0.0344297	Sterimol/B1: 2.06399	Sterimol/B2: 2.62388	Sterimol/B3: 3.38583
Sterimol/B4: 11.1122	Sterimol/L: 15.6954

Surface and Volume Properties
Accessible surface: 570.329	Positive charged surface: 376.569	Negative charged surface: 183.931	Volume: 299.625
Hydrophobic surface: 444.887	Hydrophilic surface: 125.442

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.