MMsINC Database Search


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MMsINC code: MMs03349650

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1ccccc1CNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H23N3/c1-2-6-16(7-3-1)15-21-12-9-17(10-13-21)20-14-18-8-4-5-11-19-18/h1-8,11,17,20H,9-10,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.38 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -2.23833	SlogP: 3.3686	Reactive groups: 0

Topological Properties
Globularity: 0.0618226	Sterimol/B1: 2.58104	Sterimol/B2: 3.52114	Sterimol/B3: 3.76786
Sterimol/B4: 6.45448	Sterimol/L: 17.1943

Surface and Volume Properties
Accessible surface: 566.498	Positive charged surface: 402.668	Negative charged surface: 163.83	Volume: 301
Hydrophobic surface: 531.718	Hydrophilic surface: 34.78

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

MMs03349651
PUBCHEM-ZINC05689721