MMsINC Database Search


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MMsINC code: MMs01751745

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O(CC)c1cc2c3ncnc(NCCC(C)C)c3[nH]c2cc1

InChI:

InChI=1/C17H22N4O/c1-4-22-12-5-6-14-13(9-12)15-16(21-14)17(20-10-19-15)18-8-7-11(2)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9342 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -4.43785	SlogP: 3.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0146769	Sterimol/B1: 2.82837	Sterimol/B2: 3.26805	Sterimol/B3: 4.23744
Sterimol/B4: 5.54936	Sterimol/L: 20.1652

Surface and Volume Properties
Accessible surface: 593.619	Positive charged surface: 425.117	Negative charged surface: 162.525	Volume: 304.5
Hydrophobic surface: 419.156	Hydrophilic surface: 174.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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.