MMsINC Database Search


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MMsINC code: MMs02794721

Type: Neutral
Formula: C₁₈H₂₅N₃

SMILES:

n1cnc(N(CC(C)C)CC(C)C)cc1-c1ccccc1

InChI:

InChI=1/C18H25N3/c1-14(2)11-21(12-15(3)4)18-10-17(19-13-20-18)16-8-6-5-7-9-16/h5-10,13-15H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2992 kcal/mol

Physical Properties
Molecular Weight: 283.419 g/mol	logS: -4.38309	SlogP: 4.262	Reactive groups: 0

Topological Properties
Globularity: 0.0906577	Sterimol/B1: 2.23293	Sterimol/B2: 3.79319	Sterimol/B3: 4.08602
Sterimol/B4: 8.97127	Sterimol/L: 15.311

Surface and Volume Properties
Accessible surface: 550.912	Positive charged surface: 369.162	Negative charged surface: 176.449	Volume: 313.875
Hydrophobic surface: 420.001	Hydrophilic surface: 130.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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.