MMsINC Database Search


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MMsINC code: MMs00117236

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1nc(c2c(c(n(C(C)c3ccccc3)c2C)C)c1C)C

InChI:

InChI=1/C18H21N3/c1-11-17-14(4)21(13(3)16-9-7-6-8-10-16)15(5)18(17)12(2)20-19-11/h6-10,13H,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.448 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.68334	SlogP: 4.36978	Reactive groups: 0

Topological Properties
Globularity: 0.233573	Sterimol/B1: 2.24579	Sterimol/B2: 3.74893	Sterimol/B3: 5.18968
Sterimol/B4: 7.63156	Sterimol/L: 13.2638

Surface and Volume Properties
Accessible surface: 509.308	Positive charged surface: 298.275	Negative charged surface: 201.216	Volume: 291.875
Hydrophobic surface: 452.104	Hydrophilic surface: 57.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.