MMsINC Database Search


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MMsINC code: MMs01214308

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O=C(Nc1c(ncnc1N(C)C)-c1ccccc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.216 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -4.36325	SlogP: 3.1942	Reactive groups: 0

Topological Properties
Globularity: 0.101406	Sterimol/B1: 2.5734	Sterimol/B2: 4.18435	Sterimol/B3: 4.76209
Sterimol/B4: 6.83874	Sterimol/L: 13.5302

Surface and Volume Properties
Accessible surface: 545.345	Positive charged surface: 399.652	Negative charged surface: 143.381	Volume: 305
Hydrophobic surface: 433.908	Hydrophilic surface: 111.437

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.