MMsINC Database Search


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MMsINC code: MMs02696908

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(CC)c1ccc(Nc2nc3c(n2C(C)C)cccc3)cc1

InChI:

InChI=1/C18H21N3O/c1-4-22-15-11-9-14(10-12-15)19-18-20-16-7-5-6-8-17(16)21(18)13(2)3/h5-13H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8749 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.95266	SlogP: 4.855	Reactive groups: 0

Topological Properties
Globularity: 0.0443264	Sterimol/B1: 3.47212	Sterimol/B2: 3.72873	Sterimol/B3: 5.4246
Sterimol/B4: 5.71933	Sterimol/L: 16.0901

Surface and Volume Properties
Accessible surface: 570.073	Positive charged surface: 359.434	Negative charged surface: 210.639	Volume: 304
Hydrophobic surface: 475.9	Hydrophilic surface: 94.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.