MMsINC Database Search


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MMsINC code: MMs01929605

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(-n2c3ncnc(NCCCO)c3c(C)c2C)cc1

InChI:

InChI=1/C18H22N4O2/c1-12-13(2)22(14-5-7-15(24-3)8-6-14)18-16(12)17(20-11-21-18)19-9-4-10-23/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1347 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -4.16376	SlogP: 2.84024	Reactive groups: 0

Topological Properties
Globularity: 0.0334795	Sterimol/B1: 2.45138	Sterimol/B2: 3.32887	Sterimol/B3: 3.47648
Sterimol/B4: 7.82075	Sterimol/L: 20.3719

Surface and Volume Properties
Accessible surface: 606.327	Positive charged surface: 453.975	Negative charged surface: 146.546	Volume: 325
Hydrophobic surface: 474.692	Hydrophilic surface: 131.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.